REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dqr_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.622 176.300 0.537 0.000 0.893 299 R CA 0.000 56.308 56.100 0.347 0.000 0.921 299 R CB 0.000 30.502 30.300 0.336 0.000 0.687 300 F N 2.039 122.058 119.950 0.114 0.000 2.403 300 F HA 0.539 4.955 4.527 -0.186 0.000 0.355 300 F C -0.433 175.410 175.800 0.072 0.000 1.119 300 F CA -0.956 57.116 58.000 0.120 0.000 1.007 300 F CB 1.387 40.423 39.000 0.061 0.000 1.194 300 F HN -0.133 nan 8.300 nan 0.000 0.443 301 L N 3.927 125.238 121.223 0.147 0.000 2.334 301 L HA 0.566 4.795 4.340 -0.186 0.000 0.275 301 L C -0.240 176.672 176.870 0.071 0.000 1.036 301 L CA -0.841 54.021 54.840 0.036 0.000 0.807 301 L CB 1.698 43.666 42.059 -0.151 0.000 1.231 301 L HN 0.457 nan 8.230 nan 0.000 0.438 302 K N 1.641 122.069 120.400 0.047 0.000 2.259 302 K HA 0.692 4.900 4.320 -0.186 0.000 0.249 302 K C -1.213 175.386 176.600 -0.001 0.000 0.942 302 K CA -0.798 55.504 56.287 0.024 0.000 0.816 302 K CB 2.700 35.205 32.500 0.009 0.000 1.155 302 K HN 0.404 nan 8.250 nan 0.000 0.428 303 V N -0.926 118.957 119.914 -0.052 0.000 2.540 303 V HA 0.559 4.567 4.120 -0.186 0.000 0.302 303 V C -0.774 175.258 176.094 -0.103 0.000 1.035 303 V CA -0.891 61.380 62.300 -0.048 0.000 0.873 303 V CB 1.531 33.323 31.823 -0.051 0.000 0.992 303 V HN 0.752 nan 8.190 nan 0.000 0.428 304 K N 3.644 124.000 120.400 -0.073 0.000 2.207 304 K HA 0.439 4.647 4.320 -0.186 0.000 0.255 304 K C -0.810 175.741 176.600 -0.082 0.000 0.941 304 K CA -0.683 55.492 56.287 -0.187 0.000 0.825 304 K CB 1.727 33.965 32.500 -0.438 0.000 1.119 304 K HN 0.902 nan 8.250 nan 0.000 0.430 305 N N 4.019 122.669 118.700 -0.082 0.000 2.426 305 N HA 0.089 4.717 4.740 -0.186 0.000 0.257 305 N C -0.432 175.111 175.510 0.055 0.000 1.002 305 N CA -0.315 52.788 53.050 0.088 0.000 0.942 305 N CB 0.477 39.007 38.487 0.070 0.000 1.112 305 N HN 0.649 nan 8.380 nan 0.000 0.499 306 W N 2.059 123.434 121.300 0.125 0.000 3.292 306 W HA 0.171 4.719 4.660 -0.187 0.000 0.263 306 W C 1.873 178.443 176.519 0.085 0.000 1.318 306 W CA -0.259 57.151 57.345 0.109 0.000 1.663 306 W CB 0.312 29.855 29.460 0.138 0.000 1.114 306 W HN 0.655 nan 8.180 nan 0.000 0.706 307 E N -0.327 120.011 120.200 0.230 0.000 2.340 307 E HA -0.070 4.168 4.350 -0.186 0.000 0.198 307 E C 1.662 178.286 176.600 0.039 0.000 0.961 307 E CA 1.516 57.953 56.400 0.062 0.000 0.905 307 E CB 0.284 29.949 29.700 -0.058 0.000 0.884 307 E HN 0.197 nan 8.360 nan 0.000 0.491 308 T N -2.832 111.747 114.554 0.042 0.000 3.040 308 T HA 0.155 4.393 4.350 -0.186 0.000 0.266 308 T C 0.431 175.114 174.700 -0.029 0.000 1.005 308 T CA 0.256 62.360 62.100 0.007 0.000 0.906 308 T CB 0.460 69.334 68.868 0.011 0.000 1.082 308 T HN -0.005 nan 8.240 nan 0.000 0.531 309 D N 0.257 120.620 120.400 -0.061 0.000 2.978 309 D HA -0.136 4.392 4.640 -0.186 0.000 0.205 309 D C 0.078 176.294 176.300 -0.140 0.000 1.093 309 D CA 0.650 54.568 54.000 -0.136 0.000 1.006 309 D CB -1.678 39.059 40.800 -0.106 0.000 1.116 309 D HN 0.459 nan 8.370 nan 0.000 0.419 310 V N 1.056 120.912 119.914 -0.098 0.000 2.599 310 V HA 0.119 4.128 4.120 -0.186 0.000 0.300 310 V C 0.925 176.938 176.094 -0.133 0.000 1.034 310 V CA 0.114 62.356 62.300 -0.097 0.000 1.115 310 V CB 1.559 33.340 31.823 -0.071 0.000 0.934 310 V HN -0.043 nan 8.190 nan 0.000 0.485 311 V N 6.675 126.511 119.914 -0.130 0.000 2.495 311 V HA 0.531 4.539 4.120 -0.186 0.000 0.298 311 V C -0.148 175.860 176.094 -0.143 0.000 1.031 311 V CA -0.560 61.654 62.300 -0.143 0.000 0.871 311 V CB 1.668 33.417 31.823 -0.123 0.000 0.988 311 V HN 0.625 nan 8.190 nan 0.000 0.432 312 L N 3.079 124.174 121.223 -0.213 0.000 2.342 312 L HA 0.687 4.915 4.340 -0.186 0.000 0.271 312 L C -0.040 176.763 176.870 -0.113 0.000 1.008 312 L CA -0.468 54.213 54.840 -0.264 0.000 0.818 312 L CB 2.398 44.000 42.059 -0.762 0.000 1.296 312 L HN 0.541 nan 8.230 nan 0.000 0.427 313 T N 0.187 114.783 114.554 0.070 0.000 2.771 313 T HA 0.207 4.445 4.350 -0.186 0.000 0.281 313 T C -0.728 174.154 174.700 0.303 0.000 0.982 313 T CA -0.441 61.757 62.100 0.163 0.000 0.978 313 T CB 1.328 70.291 68.868 0.157 0.000 0.930 313 T HN 0.443 nan 8.240 nan 0.000 0.447 314 D N 2.222 122.798 120.400 0.294 0.000 2.233 314 D HA 0.258 4.786 4.640 -0.186 0.000 0.240 314 D C 0.721 177.048 176.300 0.044 0.000 1.074 314 D CA -0.363 53.777 54.000 0.233 0.000 0.838 314 D CB 1.605 42.603 40.800 0.330 0.000 1.124 314 D HN 0.635 nan 8.370 nan 0.000 0.475 315 T N 0.957 115.430 114.554 -0.135 0.000 2.954 315 T HA -0.035 4.203 4.350 -0.186 0.000 0.252 315 T C 1.823 176.298 174.700 -0.375 0.000 0.983 315 T CA -0.256 61.613 62.100 -0.384 0.000 0.941 315 T CB 0.072 68.591 68.868 -0.582 0.000 1.141 315 T HN 0.240 nan 8.240 nan 0.000 0.500 316 L N 3.387 124.466 121.223 -0.241 0.000 2.127 316 L HA -0.126 4.102 4.340 -0.186 0.000 0.211 316 L C 2.534 179.192 176.870 -0.354 0.000 1.089 316 L CA 1.982 56.691 54.840 -0.219 0.000 0.757 316 L CB -0.976 41.023 42.059 -0.101 0.000 0.899 316 L HN 0.614 nan 8.230 nan 0.000 0.434 317 H N -1.320 117.371 119.070 -0.633 0.000 2.489 317 H HA -0.132 4.312 4.556 -0.186 0.000 0.293 317 H C 1.959 176.966 175.328 -0.534 0.000 1.066 317 H CA 1.439 56.826 56.048 -1.102 0.000 1.305 317 H CB -0.675 28.384 29.762 -1.172 0.000 1.386 317 H HN 0.447 nan 8.280 nan 0.000 0.551 318 L N 0.592 121.199 121.223 -1.026 0.000 2.275 318 L HA -0.093 4.135 4.340 -0.186 0.000 0.215 318 L C 2.221 178.894 176.870 -0.330 0.000 1.119 318 L CA 1.136 55.581 54.840 -0.658 0.000 0.790 318 L CB -0.163 41.551 42.059 -0.575 0.000 0.919 318 L HN 0.203 nan 8.230 nan 0.000 0.443 319 K N -0.569 119.664 120.400 -0.279 0.000 2.459 319 K HA 0.037 4.245 4.320 -0.186 0.000 0.193 319 K C 1.050 177.595 176.600 -0.092 0.000 1.030 319 K CA -0.086 56.113 56.287 -0.147 0.000 1.026 319 K CB 0.149 32.582 32.500 -0.110 0.000 0.809 319 K HN 0.087 nan 8.250 nan 0.000 0.504 320 S N 0.495 116.121 115.700 -0.122 0.000 2.554 320 S HA -0.100 4.258 4.470 -0.186 0.000 0.290 320 S C 1.055 175.654 174.600 -0.002 0.000 1.309 320 S CA 0.597 58.786 58.200 -0.018 0.000 1.047 320 S CB 0.763 63.949 63.200 -0.024 0.000 0.828 320 S HN 0.310 nan 8.310 nan 0.000 0.509 321 T N 3.914 118.487 114.554 0.032 0.000 3.176 321 T HA 0.318 4.556 4.350 -0.186 0.000 0.259 321 T C 0.540 175.258 174.700 0.031 0.000 0.978 321 T CA -0.140 61.974 62.100 0.023 0.000 1.050 321 T CB -0.361 68.520 68.868 0.021 0.000 1.136 321 T HN 0.546 nan 8.240 nan 0.000 0.465 322 L N 1.993 123.241 121.223 0.041 0.000 2.475 322 L HA 0.481 4.709 4.340 -0.186 0.000 0.253 322 L C 0.344 177.243 176.870 0.048 0.000 1.198 322 L CA -0.563 54.300 54.840 0.039 0.000 0.814 322 L CB 0.368 42.447 42.059 0.035 0.000 1.134 322 L HN 0.267 nan 8.230 nan 0.000 0.478 323 E N -0.780 119.445 120.200 0.042 0.000 2.283 323 E HA 0.108 4.347 4.350 -0.186 0.000 0.271 323 E C 0.384 177.014 176.600 0.051 0.000 1.031 323 E CA -0.003 56.424 56.400 0.045 0.000 0.868 323 E CB 1.432 31.153 29.700 0.036 0.000 1.094 323 E HN 0.695 nan 8.360 nan 0.000 0.401 324 T N -0.934 113.653 114.554 0.055 0.000 3.051 324 T HA 0.208 4.446 4.350 -0.186 0.000 0.255 324 T C 1.368 176.096 174.700 0.046 0.000 1.085 324 T CA 0.490 62.624 62.100 0.056 0.000 1.109 324 T CB 0.207 69.116 68.868 0.068 0.000 0.921 324 T HN 0.746 nan 8.240 nan 0.000 0.488 325 G N 0.273 109.098 108.800 0.042 0.000 2.232 325 G HA2 -0.227 3.621 3.960 -0.186 0.000 0.226 325 G HA3 -0.227 3.621 3.960 -0.186 0.000 0.226 325 G C 0.305 175.228 174.900 0.038 0.000 0.996 325 G CA -0.169 44.953 45.100 0.038 0.000 0.626 325 G HN 0.746 nan 8.290 nan 0.000 0.509 326 C N 1.058 120.382 119.300 0.040 0.000 2.347 326 C HA 0.956 5.304 4.460 -0.186 0.000 0.366 326 C C 1.024 176.034 174.990 0.033 0.000 1.241 326 C CA 0.537 59.578 59.018 0.037 0.000 2.360 326 C CB 1.136 28.897 27.740 0.035 0.000 2.290 326 C HN 1.044 nan 8.230 nan 0.000 0.587 327 T N -1.595 112.977 114.554 0.030 0.000 2.716 327 T HA 0.423 4.661 4.350 -0.186 0.000 0.286 327 T C 0.019 174.708 174.700 -0.019 0.000 1.052 327 T CA -0.449 61.661 62.100 0.018 0.000 1.024 327 T CB 1.103 70.004 68.868 0.054 0.000 1.349 327 T HN 0.509 nan 8.240 nan 0.000 0.525 328 E N -0.408 119.732 120.200 -0.099 0.000 2.482 328 E HA 0.098 4.336 4.350 -0.186 0.000 0.196 328 E C 1.376 177.849 176.600 -0.211 0.000 1.047 328 E CA 0.698 56.994 56.400 -0.173 0.000 0.869 328 E CB -0.218 29.328 29.700 -0.256 0.000 0.836 328 E HN 0.581 nan 8.360 nan 0.000 0.520 329 H N -0.648 118.428 119.070 0.010 0.000 2.553 329 H HA 0.390 4.834 4.556 -0.186 0.000 0.276 329 H C 0.200 175.532 175.328 0.007 0.000 0.979 329 H CA 0.282 56.334 56.048 0.008 0.000 1.268 329 H CB 1.068 30.835 29.762 0.008 0.000 1.450 329 H HN 0.113 nan 8.280 nan 0.000 0.527 330 I N 0.549 121.191 120.570 0.119 0.000 2.607 330 I HA 0.163 4.221 4.170 -0.186 0.000 0.290 330 I C -0.983 175.161 176.117 0.046 0.000 1.129 330 I CA -0.691 60.652 61.300 0.073 0.000 1.042 330 I CB 2.074 40.116 38.000 0.070 0.000 1.242 330 I HN 0.043 nan 8.210 nan 0.000 0.421 331 C N 7.602 126.921 119.300 0.032 0.000 2.330 331 C HA 0.523 4.871 4.460 -0.186 0.000 0.344 331 C C 0.842 175.851 174.990 0.031 0.000 1.273 331 C CA -0.428 58.605 59.018 0.025 0.000 1.879 331 C CB 0.493 28.240 27.740 0.011 0.000 2.376 331 C HN 0.854 nan 8.230 nan 0.000 0.534 332 M N 4.709 124.331 119.600 0.037 0.000 2.589 332 M HA 0.193 4.561 4.480 -0.186 0.000 0.344 332 M C 1.836 178.169 176.300 0.054 0.000 1.168 332 M CA 0.063 55.388 55.300 0.042 0.000 0.956 332 M CB 0.108 32.733 32.600 0.040 0.000 1.370 332 M HN 0.995 nan 8.290 nan 0.000 0.518 333 G N 1.350 110.182 108.800 0.054 0.000 2.532 333 G HA2 -0.233 3.616 3.960 -0.186 0.000 0.222 333 G HA3 -0.233 3.616 3.960 -0.186 0.000 0.222 333 G C 1.376 176.343 174.900 0.111 0.000 1.102 333 G CA 1.599 46.743 45.100 0.075 0.000 0.742 333 G HN 0.580 nan 8.290 nan 0.000 0.577 334 S N -0.449 115.311 115.700 0.099 0.000 2.572 334 S HA 0.394 4.752 4.470 -0.186 0.000 0.228 334 S C 0.496 175.170 174.600 0.124 0.000 0.963 334 S CA -0.671 57.606 58.200 0.128 0.000 0.939 334 S CB 0.140 63.398 63.200 0.097 0.000 0.804 334 S HN 0.013 nan 8.310 nan 0.000 0.480 335 I N 2.642 123.274 120.570 0.102 0.000 2.371 335 I HA 0.204 4.262 4.170 -0.186 0.000 0.290 335 I C 1.624 177.803 176.117 0.104 0.000 1.028 335 I CA -0.344 61.006 61.300 0.083 0.000 1.345 335 I CB 0.850 38.880 38.000 0.051 0.000 1.407 335 I HN 0.007 nan 8.210 nan 0.000 0.501 336 V N 7.385 127.367 119.914 0.112 0.000 2.332 336 V HA -0.171 3.838 4.120 -0.186 0.000 0.248 336 V C 1.096 177.172 176.094 -0.030 0.000 1.055 336 V CA 1.589 63.967 62.300 0.130 0.000 1.038 336 V CB -0.373 31.521 31.823 0.118 0.000 0.651 336 V HN 0.556 nan 8.190 nan 0.000 0.450 337 L N 0.795 121.972 121.223 -0.076 0.000 2.457 337 L HA 0.423 4.651 4.340 -0.186 0.000 0.252 337 L C -2.185 174.655 176.870 -0.050 0.000 1.132 337 L CA -1.281 53.471 54.840 -0.147 0.000 0.938 337 L CB 0.771 42.693 42.059 -0.228 0.000 1.246 337 L HN 0.188 nan 8.230 nan 0.000 0.476 351 K N 0.609 121.039 120.400 0.051 0.000 2.209 351 K HA -0.111 4.097 4.320 -0.186 0.000 0.204 351 K C 0.935 177.586 176.600 0.084 0.000 1.048 351 K CA 1.379 57.706 56.287 0.067 0.000 0.940 351 K CB 0.039 32.566 32.500 0.045 0.000 0.729 351 K HN 0.444 nan 8.250 nan 0.000 0.451 352 D N 0.838 121.277 120.400 0.065 0.000 2.183 352 D HA -0.103 4.426 4.640 -0.186 0.000 0.203 352 D C 1.843 178.192 176.300 0.082 0.000 0.969 352 D CA 1.040 55.083 54.000 0.072 0.000 0.842 352 D CB 0.041 40.870 40.800 0.048 0.000 0.957 352 D HN 0.306 nan 8.370 nan 0.000 0.484 353 Q N -0.276 119.564 119.800 0.067 0.000 2.137 353 Q HA -0.002 4.226 4.340 -0.186 0.000 0.198 353 Q C 1.963 178.002 176.000 0.065 0.000 0.960 353 Q CA 0.345 56.182 55.803 0.056 0.000 0.847 353 Q CB 0.060 28.823 28.738 0.042 0.000 0.915 353 Q HN 0.141 nan 8.270 nan 0.000 0.448 354 L N 0.141 121.416 121.223 0.087 0.000 2.027 354 L HA -0.091 4.137 4.340 -0.186 0.000 0.206 354 L C 2.017 178.940 176.870 0.088 0.000 1.074 354 L CA 1.534 56.435 54.840 0.103 0.000 0.745 354 L CB -0.594 41.548 42.059 0.138 0.000 0.898 354 L HN 0.125 nan 8.230 nan 0.000 0.433 355 F N 1.761 121.712 119.950 0.002 0.000 2.171 355 F HA -0.081 4.334 4.527 -0.187 0.000 0.300 355 F C -0.572 175.225 175.800 -0.005 0.000 1.090 355 F CA 1.420 59.400 58.000 -0.033 0.000 1.293 355 F CB -1.518 37.458 39.000 -0.040 0.000 1.013 355 F HN 0.195 nan 8.300 nan 0.000 0.486 356 P HA -0.181 nan 4.420 nan 0.000 0.216 356 P C 2.159 179.367 177.300 -0.153 0.000 1.153 356 P CA 1.688 64.699 63.100 -0.149 0.000 0.848 356 P CB -0.214 31.483 31.700 -0.004 0.000 0.787 357 L N -0.353 120.827 121.223 -0.072 0.000 2.012 357 L HA -0.169 4.059 4.340 -0.186 0.000 0.210 357 L C 2.861 179.730 176.870 -0.002 0.000 1.073 357 L CA 1.820 56.652 54.840 -0.013 0.000 0.748 357 L CB -1.371 40.702 42.059 0.024 0.000 0.891 357 L HN -0.042 nan 8.230 nan 0.000 0.431 358 A N 0.173 122.942 122.820 -0.084 0.000 1.902 358 A HA -0.267 3.941 4.320 -0.186 0.000 0.217 358 A C 2.402 179.891 177.584 -0.158 0.000 1.181 358 A CA 2.078 54.069 52.037 -0.077 0.000 0.623 358 A CB -0.481 18.291 19.000 -0.381 0.000 0.818 358 A HN 0.348 nan 8.150 nan 0.000 0.443 359 K N -0.259 119.862 120.400 -0.466 0.000 2.057 359 K HA -0.215 3.994 4.320 -0.186 0.000 0.207 359 K C 2.108 178.654 176.600 -0.091 0.000 1.049 359 K CA 1.699 57.758 56.287 -0.379 0.000 0.931 359 K CB -0.204 31.967 32.500 -0.548 0.000 0.714 359 K HN 0.616 nan 8.250 nan 0.000 0.440 360 E N -0.294 119.880 120.200 -0.042 0.000 2.058 360 E HA -0.232 4.007 4.350 -0.186 0.000 0.194 360 E C 1.898 178.569 176.600 0.117 0.000 0.997 360 E CA 1.393 57.822 56.400 0.049 0.000 0.801 360 E CB -0.220 29.512 29.700 0.053 0.000 0.746 360 E HN 0.345 nan 8.360 nan 0.000 0.450 361 F N 1.471 121.429 119.950 0.013 0.000 2.046 361 F HA -0.194 4.222 4.527 -0.185 0.000 0.297 361 F C 2.070 177.914 175.800 0.074 0.000 1.123 361 F CA 1.555 59.593 58.000 0.063 0.000 1.199 361 F CB -0.629 38.420 39.000 0.081 0.000 0.972 361 F HN -0.005 nan 8.300 nan 0.000 0.474 362 L N 0.096 121.207 121.223 -0.187 0.000 2.079 362 L HA -0.250 3.979 4.340 -0.186 0.000 0.210 362 L C 2.258 179.046 176.870 -0.136 0.000 1.081 362 L CA 1.499 56.213 54.840 -0.210 0.000 0.752 362 L CB -0.918 41.162 42.059 0.035 0.000 0.896 362 L HN 0.162 nan 8.230 nan 0.000 0.433 363 D N -0.069 120.304 120.400 -0.046 0.000 2.097 363 D HA -0.225 4.303 4.640 -0.186 0.000 0.195 363 D C 2.240 178.575 176.300 0.057 0.000 0.989 363 D CA 1.659 55.695 54.000 0.060 0.000 0.827 363 D CB -0.269 40.727 40.800 0.327 0.000 0.966 363 D HN 0.579 nan 8.370 nan 0.000 0.456 364 Q N -0.232 119.554 119.800 -0.024 0.000 2.167 364 Q HA -0.210 4.018 4.340 -0.186 0.000 0.202 364 Q C 2.202 178.027 176.000 -0.292 0.000 0.970 364 Q CA 1.004 56.764 55.803 -0.071 0.000 0.855 364 Q CB -0.613 28.133 28.738 0.012 0.000 0.911 364 Q HN 0.338 nan 8.270 nan 0.000 0.438 365 Y N 0.756 120.640 120.300 -0.694 0.000 2.133 365 Y HA -0.228 4.211 4.550 -0.185 0.000 0.287 365 Y C 1.582 177.001 175.900 -0.802 0.000 1.134 365 Y CA 1.454 58.864 58.100 -1.151 0.000 1.133 365 Y CB -0.587 37.072 38.460 -1.335 0.000 0.987 365 Y HN 0.077 nan 8.280 nan 0.000 0.502 366 Y N -0.551 119.330 120.300 -0.698 0.000 2.224 366 Y HA -0.215 4.223 4.550 -0.186 0.000 0.289 366 Y C 3.104 178.789 175.900 -0.359 0.000 1.146 366 Y CA 1.806 59.521 58.100 -0.643 0.000 1.182 366 Y CB -0.784 37.218 38.460 -0.763 0.000 0.983 366 Y HN 0.239 nan 8.280 nan 0.000 0.524 367 S N -0.376 115.305 115.700 -0.032 0.000 2.370 367 S HA -0.236 4.122 4.470 -0.186 0.000 0.226 367 S C 2.377 176.907 174.600 -0.117 0.000 1.033 367 S CA 1.731 59.958 58.200 0.045 0.000 1.011 367 S CB -0.731 62.475 63.200 0.009 0.000 0.852 367 S HN 0.594 nan 8.310 nan 0.000 0.457 368 S N 1.923 117.474 115.700 -0.247 0.000 2.399 368 S HA -0.050 4.309 4.470 -0.186 0.000 0.231 368 S C 1.556 176.008 174.600 -0.247 0.000 1.022 368 S CA 1.042 59.117 58.200 -0.208 0.000 0.983 368 S CB -0.990 62.090 63.200 -0.201 0.000 0.803 368 S HN 0.828 nan 8.310 nan 0.000 0.480 369 I N -2.101 118.218 120.570 -0.419 0.000 3.850 369 I HA 0.419 4.477 4.170 -0.186 0.000 0.333 369 I C -0.362 175.651 176.117 -0.174 0.000 1.511 369 I CA -0.776 60.322 61.300 -0.337 0.000 1.199 369 I CB -0.734 36.935 38.000 -0.550 0.000 1.217 369 I HN -0.028 nan 8.210 nan 0.000 0.423 370 K N 2.543 122.883 120.400 -0.100 0.000 3.777 370 K HA -0.181 4.028 4.320 -0.186 0.000 0.276 370 K C -0.020 176.588 176.600 0.014 0.000 0.877 370 K CA 0.576 56.849 56.287 -0.022 0.000 0.724 370 K CB -0.929 31.559 32.500 -0.020 0.000 1.589 370 K HN 0.673 nan 8.250 nan 0.000 0.444 371 R N 0.656 121.194 120.500 0.063 0.000 2.452 371 R HA 0.058 4.286 4.340 -0.186 0.000 0.361 371 R C -0.718 175.682 176.300 0.168 0.000 0.918 371 R CA -0.445 55.720 56.100 0.108 0.000 1.080 371 R CB 0.205 30.583 30.300 0.129 0.000 1.471 371 R HN 0.215 nan 8.270 nan 0.000 0.633 372 F N 1.365 121.362 119.950 0.078 0.000 2.538 372 F HA 0.291 4.706 4.527 -0.187 0.000 0.371 372 F C 1.400 177.317 175.800 0.195 0.000 1.087 372 F CA 1.504 59.610 58.000 0.176 0.000 1.250 372 F CB 0.912 39.955 39.000 0.073 0.000 1.110 372 F HN 0.432 nan 8.300 nan 0.000 0.570 373 G N 4.013 112.541 108.800 -0.455 0.000 2.295 373 G HA2 -0.209 3.640 3.960 -0.186 0.000 0.287 373 G HA3 -0.209 3.640 3.960 -0.186 0.000 0.287 373 G C -0.009 174.742 174.900 -0.249 0.000 1.055 373 G CA 0.428 45.204 45.100 -0.540 0.000 0.922 373 G HN 1.155 nan 8.290 nan 0.000 0.503 374 S N -1.769 113.812 115.700 -0.198 0.000 2.786 374 S HA 0.697 5.055 4.470 -0.186 0.000 0.307 374 S C 1.346 175.841 174.600 -0.176 0.000 1.121 374 S CA 0.143 58.270 58.200 -0.122 0.000 0.975 374 S CB 1.904 65.078 63.200 -0.044 0.000 1.220 374 S HN 0.293 nan 8.310 nan 0.000 0.550 375 K N -0.131 120.199 120.400 -0.117 0.000 2.062 375 K HA 0.022 4.230 4.320 -0.186 0.000 0.205 375 K C 2.294 178.815 176.600 -0.131 0.000 1.051 375 K CA 1.118 57.335 56.287 -0.118 0.000 0.941 375 K CB -0.899 31.559 32.500 -0.070 0.000 0.719 375 K HN 0.705 nan 8.250 nan 0.000 0.440 376 A N 0.807 123.569 122.820 -0.096 0.000 1.892 376 A HA -0.270 3.938 4.320 -0.186 0.000 0.218 376 A C 2.003 179.398 177.584 -0.314 0.000 1.188 376 A CA 2.007 54.002 52.037 -0.070 0.000 0.631 376 A CB -1.062 17.988 19.000 0.084 0.000 0.822 376 A HN 0.643 nan 8.150 nan 0.000 0.447 377 H N -1.286 117.299 119.070 -0.807 0.000 2.267 377 H HA -0.157 4.288 4.556 -0.186 0.000 0.297 377 H C 2.188 177.116 175.328 -0.667 0.000 1.080 377 H CA 1.639 56.850 56.048 -1.395 0.000 1.278 377 H CB -0.106 29.009 29.762 -1.077 0.000 1.365 377 H HN 0.343 nan 8.280 nan 0.000 0.489 378 M N 0.985 120.348 119.600 -0.395 0.000 2.065 378 M HA -0.179 4.189 4.480 -0.186 0.000 0.259 378 M C 1.838 178.041 176.300 -0.162 0.000 1.069 378 M CA 1.300 56.415 55.300 -0.310 0.000 1.110 378 M CB -0.960 31.478 32.600 -0.270 0.000 1.328 378 M HN 0.364 nan 8.290 nan 0.000 0.405 379 D N 0.038 120.359 120.400 -0.132 0.000 2.108 379 D HA -0.205 4.323 4.640 -0.186 0.000 0.190 379 D C 2.017 178.301 176.300 -0.026 0.000 0.995 379 D CA 1.775 55.737 54.000 -0.064 0.000 0.834 379 D CB -0.449 40.327 40.800 -0.041 0.000 0.967 379 D HN 0.228 nan 8.370 nan 0.000 0.446 380 R N 0.371 120.865 120.500 -0.010 0.000 2.119 380 R HA -0.156 4.072 4.340 -0.186 0.000 0.246 380 R C 2.140 178.484 176.300 0.073 0.000 1.146 380 R CA 0.959 57.102 56.100 0.071 0.000 0.962 380 R CB -0.864 29.545 30.300 0.180 0.000 0.863 380 R HN 0.152 nan 8.270 nan 0.000 0.442 381 L N 0.793 122.043 121.223 0.045 0.000 2.079 381 L HA -0.122 4.107 4.340 -0.186 0.000 0.210 381 L C 1.993 178.938 176.870 0.125 0.000 1.081 381 L CA 2.189 57.091 54.840 0.103 0.000 0.752 381 L CB -0.909 41.184 42.059 0.056 0.000 0.896 381 L HN 0.350 nan 8.230 nan 0.000 0.433 382 E N -0.378 119.838 120.200 0.027 0.000 2.112 382 E HA -0.203 4.036 4.350 -0.186 0.000 0.190 382 E C 2.124 178.717 176.600 -0.013 0.000 0.979 382 E CA 1.234 57.622 56.400 -0.021 0.000 0.814 382 E CB -0.112 29.557 29.700 -0.052 0.000 0.762 382 E HN 0.604 nan 8.360 nan 0.000 0.460 383 E N -0.335 119.875 120.200 0.016 0.000 2.058 383 E HA -0.164 4.074 4.350 -0.186 0.000 0.194 383 E C 1.866 178.491 176.600 0.041 0.000 0.997 383 E CA 1.732 58.149 56.400 0.028 0.000 0.801 383 E CB 0.020 29.749 29.700 0.049 0.000 0.746 383 E HN 0.185 nan 8.360 nan 0.000 0.450 384 V N 2.029 121.976 119.914 0.055 0.000 2.427 384 V HA -0.231 3.777 4.120 -0.186 0.000 0.248 384 V C 2.484 178.589 176.094 0.019 0.000 1.051 384 V CA 1.777 64.083 62.300 0.010 0.000 1.048 384 V CB -0.837 30.909 31.823 -0.128 0.000 0.666 384 V HN 0.421 nan 8.190 nan 0.000 0.456 385 N N 0.788 119.529 118.700 0.067 0.000 2.069 385 N HA -0.213 4.416 4.740 -0.186 0.000 0.191 385 N C 1.895 177.308 175.510 -0.161 0.000 1.031 385 N CA 1.811 54.763 53.050 -0.164 0.000 0.852 385 N CB -0.088 38.116 38.487 -0.471 0.000 1.018 385 N HN 0.483 nan 8.380 nan 0.000 0.423 386 K N 0.589 120.932 120.400 -0.094 0.000 2.057 386 K HA -0.128 4.080 4.320 -0.186 0.000 0.206 386 K C 1.985 178.571 176.600 -0.023 0.000 1.050 386 K CA 1.122 57.370 56.287 -0.066 0.000 0.935 386 K CB -0.155 32.319 32.500 -0.042 0.000 0.715 386 K HN 0.327 nan 8.250 nan 0.000 0.439 387 E N 1.110 121.319 120.200 0.014 0.000 2.077 387 E HA -0.203 4.035 4.350 -0.186 0.000 0.193 387 E C 1.916 178.556 176.600 0.067 0.000 0.989 387 E CA 1.106 57.538 56.400 0.054 0.000 0.800 387 E CB -0.013 29.749 29.700 0.102 0.000 0.746 387 E HN 0.243 nan 8.360 nan 0.000 0.452 388 I N 0.961 121.570 120.570 0.065 0.000 2.179 388 I HA -0.237 3.821 4.170 -0.186 0.000 0.242 388 I C 2.722 178.865 176.117 0.043 0.000 1.088 388 I CA 1.009 62.361 61.300 0.087 0.000 1.357 388 I CB -0.386 37.675 38.000 0.102 0.000 1.051 388 I HN 0.165 nan 8.210 nan 0.000 0.409 389 E N 0.710 120.907 120.200 -0.005 0.000 2.058 389 E HA -0.225 4.013 4.350 -0.186 0.000 0.194 389 E C 2.302 178.900 176.600 -0.004 0.000 0.997 389 E CA 1.825 58.212 56.400 -0.021 0.000 0.801 389 E CB -0.220 29.442 29.700 -0.062 0.000 0.746 389 E HN 0.316 nan 8.360 nan 0.000 0.450 390 S N -0.681 115.019 115.700 -0.000 0.000 2.345 390 S HA -0.105 4.253 4.470 -0.186 0.000 0.220 390 S C 1.985 176.596 174.600 0.019 0.000 1.031 390 S CA 2.294 60.498 58.200 0.007 0.000 0.996 390 S CB -0.380 62.824 63.200 0.007 0.000 0.882 390 S HN 0.464 nan 8.310 nan 0.000 0.445 391 T N -0.837 113.737 114.554 0.034 0.000 3.086 391 T HA 0.206 4.444 4.350 -0.186 0.000 0.250 391 T C 0.815 175.540 174.700 0.042 0.000 1.074 391 T CA 1.009 63.133 62.100 0.039 0.000 0.988 391 T CB -0.391 68.509 68.868 0.053 0.000 0.988 391 T HN 1.167 nan 8.240 nan 0.000 0.530 392 S N -0.680 115.049 115.700 0.049 0.000 3.682 392 S HA -0.145 4.213 4.470 -0.186 0.000 0.354 392 S C 0.209 174.853 174.600 0.072 0.000 1.034 392 S CA 0.874 59.106 58.200 0.052 0.000 1.084 392 S CB -2.857 60.361 63.200 0.030 0.000 0.903 392 S HN 1.492 nan 8.310 nan 0.000 0.470 393 T N -0.637 113.990 114.554 0.122 0.000 2.603 393 T HA 0.457 4.695 4.350 -0.186 0.000 0.266 393 T C -1.639 173.232 174.700 0.285 0.000 2.013 393 T CA -0.059 62.145 62.100 0.173 0.000 0.958 393 T CB 0.077 68.975 68.868 0.050 0.000 2.187 393 T HN 1.909 nan 8.240 nan 0.000 0.443 394 Y N -0.471 119.840 120.300 0.019 0.000 2.725 394 Y HA 0.830 5.269 4.550 -0.184 0.000 0.333 394 Y C -1.494 174.425 175.900 0.031 0.000 1.242 394 Y CA -1.244 56.878 58.100 0.037 0.000 1.059 394 Y CB 0.915 39.417 38.460 0.070 0.000 1.306 394 Y HN 0.542 nan 8.280 nan 0.000 0.454 395 Q N 2.002 121.800 119.800 -0.004 0.000 2.345 395 Q HA 0.550 4.778 4.340 -0.186 0.000 0.268 395 Q C -1.165 174.835 176.000 0.001 0.000 1.054 395 Q CA -0.906 54.850 55.803 -0.077 0.000 0.835 395 Q CB 3.095 31.841 28.738 0.013 0.000 1.339 395 Q HN 0.785 nan 8.270 nan 0.000 0.447 396 L N 1.449 122.656 121.223 -0.028 0.000 2.357 396 L HA 0.372 4.600 4.340 -0.186 0.000 0.273 396 L C 0.527 177.419 176.870 0.038 0.000 1.080 396 L CA -0.953 53.920 54.840 0.056 0.000 0.803 396 L CB 0.624 42.704 42.059 0.035 0.000 1.174 396 L HN 0.185 nan 8.230 nan 0.000 0.443 397 K N 1.397 121.818 120.400 0.036 0.000 2.355 397 K HA 0.021 4.230 4.320 -0.186 0.000 0.270 397 K C 0.358 176.934 176.600 -0.039 0.000 1.003 397 K CA -0.138 56.148 56.287 -0.002 0.000 0.957 397 K CB 0.779 33.266 32.500 -0.022 0.000 0.939 397 K HN 0.474 nan 8.250 nan 0.000 0.482 398 D N 0.944 121.325 120.400 -0.033 0.000 2.160 398 D HA -0.219 4.309 4.640 -0.186 0.000 0.189 398 D C 1.740 178.007 176.300 -0.055 0.000 1.003 398 D CA 2.651 56.623 54.000 -0.047 0.000 0.846 398 D CB -0.436 40.345 40.800 -0.033 0.000 0.949 398 D HN 0.791 nan 8.370 nan 0.000 0.446 399 T N -0.967 113.555 114.554 -0.053 0.000 2.685 399 T HA -0.262 3.976 4.350 -0.186 0.000 0.268 399 T C 1.739 176.354 174.700 -0.142 0.000 1.034 399 T CA 1.758 63.828 62.100 -0.051 0.000 1.149 399 T CB -0.509 68.344 68.868 -0.025 0.000 0.860 399 T HN 0.302 nan 8.240 nan 0.000 0.449 400 E N 0.612 120.646 120.200 -0.276 0.000 2.107 400 E HA 0.072 4.310 4.350 -0.186 0.000 0.191 400 E C 2.133 178.792 176.600 0.099 0.000 0.982 400 E CA 0.825 57.083 56.400 -0.236 0.000 0.809 400 E CB -0.258 29.365 29.700 -0.129 0.000 0.756 400 E HN 0.378 nan 8.360 nan 0.000 0.459 401 L N 1.194 122.408 121.223 -0.016 0.000 1.976 401 L HA -0.174 4.054 4.340 -0.186 0.000 0.209 401 L C 2.121 178.954 176.870 -0.061 0.000 1.071 401 L CA 1.566 56.347 54.840 -0.097 0.000 0.746 401 L CB -0.252 41.709 42.059 -0.164 0.000 0.890 401 L HN 0.093 nan 8.230 nan 0.000 0.432 402 I N -1.439 119.118 120.570 -0.022 0.000 2.118 402 I HA -0.390 3.669 4.170 -0.186 0.000 0.241 402 I C 2.457 178.652 176.117 0.130 0.000 1.070 402 I CA 2.102 63.410 61.300 0.014 0.000 1.327 402 I CB -0.594 37.416 38.000 0.017 0.000 1.034 402 I HN 0.409 nan 8.210 nan 0.000 0.405 403 Y N 1.693 122.058 120.300 0.108 0.000 2.165 403 Y HA -0.225 4.213 4.550 -0.187 0.000 0.286 403 Y C 2.339 178.418 175.900 0.299 0.000 1.155 403 Y CA 1.691 59.942 58.100 0.251 0.000 1.164 403 Y CB -0.796 37.805 38.460 0.236 0.000 0.978 403 Y HN 0.098 nan 8.280 nan 0.000 0.513 404 G N -0.063 108.897 108.800 0.267 0.000 2.421 404 G HA2 -0.270 3.578 3.960 -0.186 0.000 0.216 404 G HA3 -0.270 3.578 3.960 -0.186 0.000 0.216 404 G C 1.818 176.656 174.900 -0.103 0.000 1.171 404 G CA 1.114 46.251 45.100 0.061 0.000 0.775 404 G HN 0.625 nan 8.290 nan 0.000 0.543 405 A N 0.852 123.612 122.820 -0.101 0.000 1.877 405 A HA -0.007 4.201 4.320 -0.186 0.000 0.216 405 A C 2.305 179.920 177.584 0.051 0.000 1.186 405 A CA 1.985 53.961 52.037 -0.101 0.000 0.620 405 A CB -0.403 18.543 19.000 -0.090 0.000 0.822 405 A HN 0.362 nan 8.150 nan 0.000 0.443 406 K N -1.357 119.116 120.400 0.122 0.000 2.103 406 K HA -0.196 4.012 4.320 -0.186 0.000 0.207 406 K C 1.878 178.563 176.600 0.142 0.000 1.048 406 K CA 1.823 58.266 56.287 0.261 0.000 0.930 406 K CB -0.306 32.377 32.500 0.304 0.000 0.716 406 K HN 0.653 nan 8.250 nan 0.000 0.444 407 H N -0.417 118.580 119.070 -0.123 0.000 2.502 407 H HA 0.091 4.535 4.556 -0.187 0.000 0.283 407 H C 1.779 176.979 175.328 -0.214 0.000 1.015 407 H CA 0.926 56.785 56.048 -0.315 0.000 1.298 407 H CB 0.119 29.567 29.762 -0.523 0.000 1.411 407 H HN 0.242 nan 8.280 nan 0.000 0.556 408 A N 0.134 122.892 122.820 -0.104 0.000 1.929 408 A HA -0.167 4.041 4.320 -0.186 0.000 0.216 408 A C 1.960 179.614 177.584 0.118 0.000 1.176 408 A CA 1.167 53.062 52.037 -0.237 0.000 0.628 408 A CB -0.751 17.767 19.000 -0.805 0.000 0.816 408 A HN 0.582 nan 8.150 nan 0.000 0.444 409 W N 1.042 122.390 121.300 0.078 0.000 2.409 409 W HA -0.067 4.483 4.660 -0.183 0.000 0.299 409 W C 2.243 178.716 176.519 -0.078 0.000 1.203 409 W CA 1.275 58.669 57.345 0.082 0.000 1.298 409 W CB -0.654 28.818 29.460 0.020 0.000 1.127 409 W HN 0.356 nan 8.180 nan 0.000 0.528 410 R N 0.419 120.812 120.500 -0.178 0.000 2.117 410 R HA -0.187 4.041 4.340 -0.186 0.000 0.243 410 R C 1.405 177.507 176.300 -0.330 0.000 1.143 410 R CA 1.870 57.609 56.100 -0.603 0.000 0.968 410 R CB -0.475 29.043 30.300 -1.304 0.000 0.863 410 R HN 0.066 nan 8.270 nan 0.000 0.444 411 N N 0.135 118.726 118.700 -0.181 0.000 2.398 411 N HA 0.034 4.663 4.740 -0.186 0.000 0.188 411 N C -0.499 174.982 175.510 -0.048 0.000 1.122 411 N CA 0.551 53.531 53.050 -0.117 0.000 0.866 411 N CB 0.767 39.198 38.487 -0.092 0.000 0.970 411 N HN 0.148 nan 8.380 nan 0.000 0.462 412 A N 1.186 124.028 122.820 0.037 0.000 2.785 412 A HA 0.131 4.339 4.320 -0.186 0.000 0.294 412 A C 1.428 179.010 177.584 -0.004 0.000 1.597 412 A CA -0.225 51.836 52.037 0.041 0.000 1.283 412 A CB -0.470 18.594 19.000 0.107 0.000 1.088 412 A HN 0.267 nan 8.150 nan 0.000 0.568 413 S N 1.980 117.643 115.700 -0.063 0.000 2.493 413 S HA -0.169 4.189 4.470 -0.186 0.000 0.243 413 S C 1.410 175.972 174.600 -0.064 0.000 0.991 413 S CA 1.257 59.418 58.200 -0.065 0.000 0.957 413 S CB -0.215 62.909 63.200 -0.127 0.000 0.756 413 S HN 0.747 nan 8.310 nan 0.000 0.521 414 R N -0.602 119.834 120.500 -0.106 0.000 2.362 414 R HA 0.278 4.506 4.340 -0.186 0.000 0.227 414 R C -0.017 176.277 176.300 -0.009 0.000 0.905 414 R CA -0.041 55.997 56.100 -0.102 0.000 1.067 414 R CB 0.208 30.282 30.300 -0.378 0.000 1.078 414 R HN 0.447 nan 8.270 nan 0.000 0.516 415 C N 0.647 119.937 119.300 -0.017 0.000 2.265 415 C HA 0.222 4.570 4.460 -0.186 0.000 0.332 415 C C 1.973 176.933 174.990 -0.050 0.000 1.248 415 C CA -0.678 58.353 59.018 0.022 0.000 1.727 415 C CB 0.538 28.348 27.740 0.117 0.000 2.348 415 C HN 0.277 nan 8.230 nan 0.000 0.519 416 V N 5.943 125.778 119.914 -0.132 0.000 3.041 416 V HA 0.147 4.156 4.120 -0.186 0.000 0.260 416 V C 1.850 177.980 176.094 0.061 0.000 1.105 416 V CA 2.420 64.547 62.300 -0.287 0.000 1.125 416 V CB -0.217 31.473 31.823 -0.221 0.000 0.730 416 V HN 1.072 nan 8.190 nan 0.000 0.479 417 G N -0.803 108.060 108.800 0.106 0.000 3.371 417 G HA2 0.040 3.888 3.960 -0.186 0.000 0.248 417 G HA3 0.040 3.888 3.960 -0.186 0.000 0.248 417 G C 1.241 176.195 174.900 0.090 0.000 1.161 417 G CA -0.313 44.867 45.100 0.133 0.000 0.796 417 G HN 0.445 nan 8.290 nan 0.000 0.539 418 R N -0.130 120.391 120.500 0.034 0.000 2.341 418 R HA 0.073 4.302 4.340 -0.186 0.000 0.213 418 R C 2.016 177.816 176.300 -0.833 0.000 1.082 418 R CA 0.250 56.108 56.100 -0.403 0.000 1.017 418 R CB -0.188 29.995 30.300 -0.195 0.000 0.860 418 R HN 0.444 nan 8.270 nan 0.000 0.473 419 I N 0.923 121.042 120.570 -0.752 0.000 2.567 419 I HA -0.255 3.803 4.170 -0.186 0.000 0.257 419 I C 1.250 177.146 176.117 -0.368 0.000 1.184 419 I CA 1.294 62.195 61.300 -0.665 0.000 1.451 419 I CB 0.138 38.042 38.000 -0.160 0.000 1.089 419 I HN 0.228 nan 8.210 nan 0.000 0.441 420 Q N 0.548 120.110 119.800 -0.397 0.000 2.403 420 Q HA -0.114 4.114 4.340 -0.186 0.000 0.203 420 Q C 1.667 177.170 176.000 -0.828 0.000 0.932 420 Q CA 0.490 56.064 55.803 -0.382 0.000 0.945 420 Q CB -0.239 28.448 28.738 -0.086 0.000 1.045 420 Q HN 0.776 nan 8.270 nan 0.000 0.511 421 W N 1.422 121.951 121.300 -1.284 0.000 2.290 421 W HA -0.297 4.250 4.660 -0.187 0.000 0.311 421 W C 1.431 177.550 176.519 -0.666 0.000 1.238 421 W CA 1.783 58.216 57.345 -1.521 0.000 1.255 421 W CB -1.402 27.359 29.460 -1.164 0.000 1.145 421 W HN 0.196 nan 8.180 nan 0.000 0.506 422 S N 0.898 115.589 115.700 -1.682 0.000 2.453 422 S HA -0.047 4.311 4.470 -0.186 0.000 0.231 422 S C 0.995 175.270 174.600 -0.542 0.000 1.005 422 S CA 0.644 58.044 58.200 -1.332 0.000 0.949 422 S CB -0.527 61.756 63.200 -1.528 0.000 0.774 422 S HN 0.303 nan 8.310 nan 0.000 0.510 423 K N 1.518 121.690 120.400 -0.381 0.000 2.333 423 K HA 0.387 4.596 4.320 -0.186 0.000 0.241 423 K C -1.158 175.469 176.600 0.044 0.000 1.193 423 K CA -0.265 55.946 56.287 -0.127 0.000 1.142 423 K CB 0.208 32.672 32.500 -0.061 0.000 1.731 423 K HN 0.260 nan 8.250 nan 0.000 0.344 424 L N 1.643 122.888 121.223 0.037 0.000 2.349 424 L HA 0.260 4.488 4.340 -0.186 0.000 0.278 424 L C -0.880 175.962 176.870 -0.046 0.000 0.996 424 L CA -0.613 54.292 54.840 0.108 0.000 0.825 424 L CB 1.678 43.877 42.059 0.233 0.000 1.243 424 L HN 0.210 nan 8.230 nan 0.000 0.412 425 Q N 3.405 123.135 119.800 -0.116 0.000 2.295 425 Q HA 0.501 4.729 4.340 -0.186 0.000 0.259 425 Q C -1.506 174.145 176.000 -0.580 0.000 0.976 425 Q CA -0.059 55.524 55.803 -0.367 0.000 0.923 425 Q CB 1.174 29.657 28.738 -0.425 0.000 1.185 425 Q HN 0.546 nan 8.270 nan 0.000 0.410 426 V N 5.772 125.341 119.914 -0.576 0.000 2.398 426 V HA 0.452 4.460 4.120 -0.186 0.000 0.286 426 V C -0.773 174.926 176.094 -0.658 0.000 1.026 426 V CA -0.606 61.391 62.300 -0.505 0.000 0.868 426 V CB 0.797 32.457 31.823 -0.272 0.000 0.982 426 V HN 0.633 nan 8.190 nan 0.000 0.443 427 F N 2.408 122.218 119.950 -0.234 0.000 2.375 427 F HA 0.366 4.786 4.527 -0.179 0.000 0.361 427 F C 0.446 176.066 175.800 -0.299 0.000 1.117 427 F CA -1.255 56.603 58.000 -0.236 0.000 1.037 427 F CB 1.102 39.972 39.000 -0.216 0.000 1.192 427 F HN 0.436 nan 8.300 nan 0.000 0.452 428 D N 3.367 123.716 120.400 -0.085 0.000 2.383 428 D HA 0.275 4.803 4.640 -0.186 0.000 0.245 428 D C 0.357 176.477 176.300 -0.300 0.000 1.263 428 D CA 0.250 54.133 54.000 -0.195 0.000 0.936 428 D CB 0.871 41.600 40.800 -0.118 0.000 1.053 428 D HN 0.598 nan 8.370 nan 0.000 0.507 429 A N 4.614 127.066 122.820 -0.613 0.000 2.684 429 A HA 0.149 4.357 4.320 -0.186 0.000 0.288 429 A C 1.725 178.945 177.584 -0.606 0.000 1.337 429 A CA -0.376 51.015 52.037 -1.077 0.000 0.946 429 A CB -0.019 17.768 19.000 -2.023 0.000 1.093 429 A HN 0.509 nan 8.150 nan 0.000 0.543 430 R N 0.535 120.840 120.500 -0.324 0.000 2.189 430 R HA -0.090 4.139 4.340 -0.186 0.000 0.218 430 R C 0.846 177.091 176.300 -0.092 0.000 1.074 430 R CA 1.244 57.236 56.100 -0.180 0.000 0.991 430 R CB -0.014 30.234 30.300 -0.088 0.000 0.883 430 R HN 0.675 nan 8.270 nan 0.000 0.457 431 D N -0.259 120.119 120.400 -0.036 0.000 2.363 431 D HA -0.078 4.451 4.640 -0.186 0.000 0.226 431 D C 0.377 176.746 176.300 0.115 0.000 1.020 431 D CA -0.077 53.956 54.000 0.054 0.000 0.892 431 D CB -0.613 40.239 40.800 0.087 0.000 0.900 431 D HN -0.001 nan 8.370 nan 0.000 0.531 432 C N 1.088 120.442 119.300 0.090 0.000 2.676 432 C HA 0.385 4.734 4.460 -0.186 0.000 0.416 432 C C 1.865 177.002 174.990 0.245 0.000 1.299 432 C CA 0.843 59.991 59.018 0.217 0.000 2.048 432 C CB 0.061 27.944 27.740 0.239 0.000 2.713 432 C HN 0.593 nan 8.230 nan 0.000 0.624 433 T N -0.037 114.714 114.554 0.328 0.000 2.993 433 T HA 0.258 4.496 4.350 -0.186 0.000 0.260 433 T C 0.280 175.180 174.700 0.333 0.000 0.939 433 T CA 0.611 62.930 62.100 0.365 0.000 0.886 433 T CB -0.112 68.895 68.868 0.231 0.000 1.209 433 T HN 0.885 nan 8.240 nan 0.000 0.518 434 T N -1.812 112.928 114.554 0.310 0.000 2.838 434 T HA 0.809 5.047 4.350 -0.186 0.000 0.292 434 T C 1.382 176.221 174.700 0.232 0.000 1.113 434 T CA -0.171 62.073 62.100 0.240 0.000 1.008 434 T CB 1.383 70.387 68.868 0.226 0.000 1.259 434 T HN 0.105 nan 8.240 nan 0.000 0.520 435 A N -0.104 122.834 122.820 0.198 0.000 1.969 435 A HA 0.014 4.222 4.320 -0.186 0.000 0.218 435 A C 1.974 179.579 177.584 0.036 0.000 1.169 435 A CA 1.661 53.780 52.037 0.137 0.000 0.635 435 A CB -1.395 17.733 19.000 0.214 0.000 0.810 435 A HN 0.983 nan 8.150 nan 0.000 0.445 436 H N -0.600 118.577 119.070 0.178 0.000 2.326 436 H HA -0.001 5.119 4.556 0.939 0.000 0.301 436 H C 2.409 177.760 175.328 0.039 0.000 1.081 436 H CA 1.650 57.760 56.048 0.103 0.000 1.334 436 H CB -0.417 29.474 29.762 0.215 0.000 1.385 436 H HN 0.463 nan 8.280 nan 0.000 0.504 437 G N 0.160 109.095 108.800 0.226 0.000 2.469 437 G HA2 -0.307 3.541 3.960 -0.186 0.000 0.219 437 G HA3 -0.307 3.541 3.960 -0.186 0.000 0.219 437 G C 1.652 176.706 174.900 0.257 0.000 1.150 437 G CA 1.212 46.438 45.100 0.210 0.000 0.763 437 G HN 0.288 nan 8.290 nan 0.000 0.561 438 M N -0.597 119.116 119.600 0.187 0.000 2.065 438 M HA 0.015 4.383 4.480 -0.186 0.000 0.259 438 M C 2.341 178.648 176.300 0.013 0.000 1.069 438 M CA 1.484 56.839 55.300 0.092 0.000 1.110 438 M CB -0.458 31.977 32.600 -0.276 0.000 1.328 438 M HN 0.293 nan 8.290 nan 0.000 0.405 439 F N 1.341 121.048 119.950 -0.404 0.000 2.161 439 F HA -0.302 4.193 4.527 -0.052 0.000 0.300 439 F C 2.082 177.744 175.800 -0.230 0.000 1.089 439 F CA 1.952 59.630 58.000 -0.537 0.000 1.282 439 F CB -0.289 37.942 39.000 -1.283 0.000 1.010 439 F HN 0.190 nan 8.300 nan 0.000 0.485 440 N N -0.405 118.122 118.700 -0.289 0.000 2.120 440 N HA -0.245 4.383 4.740 -0.186 0.000 0.188 440 N C 1.783 177.099 175.510 -0.324 0.000 1.024 440 N CA 1.932 54.780 53.050 -0.336 0.000 0.852 440 N CB -0.710 37.654 38.487 -0.205 0.000 1.003 440 N HN 0.500 nan 8.380 nan 0.000 0.424 441 Y N 0.262 120.491 120.300 -0.119 0.000 2.224 441 Y HA -0.015 4.419 4.550 -0.192 0.000 0.289 441 Y C 2.121 177.958 175.900 -0.105 0.000 1.146 441 Y CA 0.967 59.020 58.100 -0.079 0.000 1.182 441 Y CB -0.020 38.503 38.460 0.105 0.000 0.983 441 Y HN 0.102 nan 8.280 nan 0.000 0.524 442 I N -1.583 119.020 120.570 0.055 0.000 2.252 442 I HA -0.327 3.731 4.170 -0.186 0.000 0.245 442 I C 2.231 178.249 176.117 -0.165 0.000 1.102 442 I CA 0.759 62.029 61.300 -0.050 0.000 1.385 442 I CB -0.500 37.450 38.000 -0.083 0.000 1.064 442 I HN 0.297 nan 8.210 nan 0.000 0.414 443 C N 0.875 119.959 119.300 -0.360 0.000 2.429 443 C HA -0.136 4.213 4.460 -0.186 0.000 0.277 443 C C 2.607 177.489 174.990 -0.180 0.000 1.262 443 C CA 0.870 59.685 59.018 -0.338 0.000 1.733 443 C CB -1.421 25.999 27.740 -0.533 0.000 2.010 443 C HN 0.549 nan 8.230 nan 0.000 0.483 444 N N -0.156 118.423 118.700 -0.202 0.000 2.188 444 N HA -0.129 4.499 4.740 -0.186 0.000 0.184 444 N C 1.462 176.892 175.510 -0.133 0.000 1.018 444 N CA 1.341 54.274 53.050 -0.196 0.000 0.858 444 N CB -0.776 37.521 38.487 -0.316 0.000 0.989 444 N HN 0.777 nan 8.380 nan 0.000 0.426 445 H N -0.020 118.918 119.070 -0.219 0.000 2.326 445 H HA 0.041 4.486 4.556 -0.185 0.000 0.301 445 H C 1.786 177.157 175.328 0.071 0.000 1.081 445 H CA 1.123 57.131 56.048 -0.068 0.000 1.334 445 H CB 0.155 29.916 29.762 -0.001 0.000 1.385 445 H HN -0.108 nan 8.280 nan 0.000 0.504 446 V N 1.101 121.149 119.914 0.224 0.000 2.343 446 V HA -0.251 3.757 4.120 -0.186 0.000 0.247 446 V C 2.494 178.671 176.094 0.138 0.000 1.051 446 V CA 2.251 64.640 62.300 0.149 0.000 1.036 446 V CB -0.495 31.332 31.823 0.007 0.000 0.654 446 V HN 0.414 nan 8.190 nan 0.000 0.451 447 K N -0.829 119.625 120.400 0.090 0.000 2.025 447 K HA -0.227 3.982 4.320 -0.186 0.000 0.207 447 K C 2.269 178.931 176.600 0.104 0.000 1.049 447 K CA 1.831 58.158 56.287 0.068 0.000 0.933 447 K CB -0.372 32.144 32.500 0.026 0.000 0.714 447 K HN 0.525 nan 8.250 nan 0.000 0.438 448 Y N 0.476 120.798 120.300 0.036 0.000 2.224 448 Y HA -0.161 4.276 4.550 -0.188 0.000 0.289 448 Y C 1.840 177.806 175.900 0.110 0.000 1.146 448 Y CA 1.658 59.803 58.100 0.075 0.000 1.182 448 Y CB -0.188 38.342 38.460 0.117 0.000 0.983 448 Y HN 0.159 nan 8.280 nan 0.000 0.524 449 A N -0.971 121.986 122.820 0.228 0.000 1.930 449 A HA -0.054 4.154 4.320 -0.186 0.000 0.215 449 A C 2.158 179.791 177.584 0.083 0.000 1.176 449 A CA 1.670 53.800 52.037 0.155 0.000 0.632 449 A CB -1.103 18.078 19.000 0.301 0.000 0.819 449 A HN 0.466 nan 8.150 nan 0.000 0.445 450 T N 0.182 114.791 114.554 0.092 0.000 2.746 450 T HA -0.134 4.104 4.350 -0.186 0.000 0.267 450 T C 1.111 175.819 174.700 0.014 0.000 1.039 450 T CA 1.362 63.506 62.100 0.073 0.000 1.142 450 T CB -0.426 68.483 68.868 0.068 0.000 0.866 450 T HN 0.608 nan 8.240 nan 0.000 0.444 451 N N 1.131 119.810 118.700 -0.035 0.000 2.716 451 N HA -0.232 4.396 4.740 -0.186 0.000 0.250 451 N C -0.212 175.270 175.510 -0.047 0.000 1.033 451 N CA 0.835 53.837 53.050 -0.079 0.000 0.727 451 N CB -1.453 36.944 38.487 -0.152 0.000 0.950 451 N HN 0.621 nan 8.380 nan 0.000 0.541 452 K N -3.004 117.382 120.400 -0.024 0.000 3.209 452 K HA -0.227 3.981 4.320 -0.186 0.000 0.289 452 K C 1.026 177.610 176.600 -0.026 0.000 1.191 452 K CA 1.032 57.305 56.287 -0.022 0.000 0.851 452 K CB -1.730 30.753 32.500 -0.028 0.000 1.242 452 K HN 0.903 nan 8.250 nan 0.000 0.480 453 G N 0.705 109.497 108.800 -0.015 0.000 2.278 453 G HA2 -0.316 3.532 3.960 -0.186 0.000 0.210 453 G HA3 -0.316 3.532 3.960 -0.186 0.000 0.210 453 G C -0.101 174.786 174.900 -0.022 0.000 1.000 453 G CA 0.117 45.208 45.100 -0.014 0.000 0.635 453 G HN 0.444 nan 8.290 nan 0.000 0.495 454 N N 1.593 120.266 118.700 -0.045 0.000 3.188 454 N HA 0.438 5.066 4.740 -0.186 0.000 0.279 454 N C 0.709 176.183 175.510 -0.061 0.000 1.213 454 N CA -0.513 52.491 53.050 -0.077 0.000 1.138 454 N CB -0.242 38.196 38.487 -0.083 0.000 1.417 454 N HN 0.367 nan 8.380 nan 0.000 0.526 455 L N 1.900 123.117 121.223 -0.011 0.000 2.593 455 L HA -0.001 4.227 4.340 -0.186 0.000 0.287 455 L C 0.631 177.613 176.870 0.187 0.000 1.243 455 L CA 0.671 55.582 54.840 0.119 0.000 0.890 455 L CB 0.126 42.360 42.059 0.291 0.000 1.134 455 L HN 0.396 nan 8.230 nan 0.000 0.502 456 R N 1.688 122.303 120.500 0.192 0.000 2.621 456 R HA 0.366 4.594 4.340 -0.186 0.000 0.292 456 R C -0.726 175.733 176.300 0.265 0.000 0.969 456 R CA -0.653 55.581 56.100 0.223 0.000 0.887 456 R CB 2.160 32.453 30.300 -0.012 0.000 1.180 456 R HN 0.571 nan 8.270 nan 0.000 0.450 457 S N 1.292 117.149 115.700 0.262 0.000 2.564 457 S HA 0.557 4.915 4.470 -0.186 0.000 0.278 457 S C -0.329 174.315 174.600 0.072 0.000 1.333 457 S CA -0.216 58.036 58.200 0.087 0.000 1.048 457 S CB 1.329 64.535 63.200 0.010 0.000 0.900 457 S HN 0.702 nan 8.310 nan 0.000 0.505 458 A N 2.210 125.017 122.820 -0.021 0.000 2.601 458 A HA 0.820 5.029 4.320 -0.186 0.000 0.291 458 A C -1.450 176.084 177.584 -0.083 0.000 1.075 458 A CA -0.652 51.299 52.037 -0.144 0.000 0.671 458 A CB 1.105 19.965 19.000 -0.232 0.000 1.277 458 A HN 0.802 nan 8.150 nan 0.000 0.417 459 I N 0.234 120.739 120.570 -0.109 0.000 2.722 459 I HA 0.604 4.662 4.170 -0.186 0.000 0.292 459 I C -1.265 174.888 176.117 0.061 0.000 1.267 459 I CA -0.046 61.325 61.300 0.118 0.000 1.036 459 I CB 2.363 40.412 38.000 0.081 0.000 1.281 459 I HN 0.616 nan 8.210 nan 0.000 0.423 460 T N 7.833 122.497 114.554 0.183 0.000 2.792 460 T HA 0.583 4.821 4.350 -0.186 0.000 0.280 460 T C -0.403 174.117 174.700 -0.302 0.000 0.990 460 T CA -0.244 61.838 62.100 -0.030 0.000 0.960 460 T CB 0.978 69.866 68.868 0.034 0.000 0.939 460 T HN 0.300 nan 8.240 nan 0.000 0.439 461 I N 4.127 124.417 120.570 -0.468 0.000 2.354 461 I HA 0.398 4.456 4.170 -0.186 0.000 0.286 461 I C -0.372 175.381 176.117 -0.608 0.000 1.007 461 I CA -0.660 60.368 61.300 -0.454 0.000 1.167 461 I CB 0.690 38.394 38.000 -0.494 0.000 1.320 461 I HN 0.468 nan 8.210 nan 0.000 0.458 462 F N 6.744 126.586 119.950 -0.179 0.000 2.368 462 F HA 0.404 4.824 4.527 -0.178 0.000 0.308 462 F C -1.837 173.813 175.800 -0.251 0.000 1.198 462 F CA -2.138 55.663 58.000 -0.331 0.000 1.130 462 F CB -0.216 38.581 39.000 -0.339 0.000 1.300 462 F HN 0.228 nan 8.300 nan 0.000 0.537 463 P HA 0.007 nan 4.420 nan 0.000 0.266 463 P C -1.046 176.270 177.300 0.028 0.000 1.195 463 P CA -0.179 62.816 63.100 -0.175 0.000 0.768 463 P CB 0.225 31.737 31.700 -0.312 0.000 0.838 464 Q N 2.833 122.596 119.800 -0.062 0.000 2.535 464 Q HA 0.148 4.376 4.340 -0.186 0.000 0.228 464 Q C 0.122 176.032 176.000 -0.150 0.000 1.062 464 Q CA -0.534 55.022 55.803 -0.412 0.000 0.967 464 Q CB 0.727 28.928 28.738 -0.895 0.000 1.273 464 Q HN 0.320 nan 8.270 nan 0.000 0.554 465 R N -0.034 120.354 120.500 -0.187 0.000 2.594 465 R HA 0.071 4.299 4.340 -0.186 0.000 0.272 465 R C 0.224 176.483 176.300 -0.067 0.000 1.074 465 R CA 0.844 56.910 56.100 -0.057 0.000 1.105 465 R CB 0.626 30.890 30.300 -0.060 0.000 1.008 465 R HN 0.981 nan 8.270 nan 0.000 0.472 466 T N -1.129 113.416 114.554 -0.014 0.000 3.311 466 T HA 0.048 4.287 4.350 -0.186 0.000 0.239 466 T C 0.375 175.062 174.700 -0.021 0.000 0.976 466 T CA 0.283 62.359 62.100 -0.040 0.000 1.283 466 T CB -0.002 68.818 68.868 -0.080 0.000 1.113 466 T HN 0.744 nan 8.240 nan 0.000 0.392 467 D N 0.348 120.757 120.400 0.015 0.000 2.740 467 D HA 0.423 4.951 4.640 -0.186 0.000 0.301 467 D C 1.360 177.714 176.300 0.090 0.000 1.408 467 D CA 0.028 54.055 54.000 0.044 0.000 0.808 467 D CB -0.128 40.696 40.800 0.039 0.000 1.128 467 D HN 0.678 nan 8.370 nan 0.000 0.465 468 G N 0.973 109.819 108.800 0.076 0.000 2.249 468 G HA2 -0.455 3.394 3.960 -0.186 0.000 0.269 468 G HA3 -0.455 3.394 3.960 -0.186 0.000 0.269 468 G C 1.099 176.048 174.900 0.081 0.000 0.979 468 G CA 0.894 46.032 45.100 0.065 0.000 0.644 468 G HN 0.471 nan 8.290 nan 0.000 0.546 469 K N -0.424 120.074 120.400 0.163 0.000 2.358 469 K HA 0.202 4.410 4.320 -0.186 0.000 0.197 469 K C 0.384 176.881 176.600 -0.172 0.000 1.025 469 K CA 0.295 56.611 56.287 0.048 0.000 1.104 469 K CB 0.296 32.824 32.500 0.048 0.000 0.855 469 K HN 0.577 nan 8.250 nan 0.000 0.531 470 H N -0.397 118.658 119.070 -0.026 0.000 2.767 470 H HA 0.195 4.639 4.556 -0.187 0.000 0.235 470 H C -1.241 174.031 175.328 -0.094 0.000 1.256 470 H CA -0.947 55.058 56.048 -0.071 0.000 0.957 470 H CB 0.121 29.863 29.762 -0.033 0.000 2.117 470 H HN -0.041 nan 8.280 nan 0.000 0.602 471 D N 0.496 120.908 120.400 0.021 0.000 2.389 471 D HA 0.096 4.624 4.640 -0.186 0.000 0.247 471 D C -0.120 176.157 176.300 -0.038 0.000 1.128 471 D CA 0.176 54.206 54.000 0.051 0.000 0.884 471 D CB 0.547 41.375 40.800 0.047 0.000 1.194 471 D HN 0.107 nan 8.370 nan 0.000 0.441 472 F N 2.542 122.515 119.950 0.039 0.000 2.404 472 F HA 0.418 4.827 4.527 -0.197 0.000 0.345 472 F C 0.979 176.785 175.800 0.009 0.000 1.110 472 F CA -0.259 57.743 58.000 0.004 0.000 1.130 472 F CB 0.823 39.832 39.000 0.015 0.000 1.129 472 F HN -0.122 nan 8.300 nan 0.000 0.500 473 R N 1.910 122.494 120.500 0.140 0.000 2.698 473 R HA 0.581 4.809 4.340 -0.186 0.000 0.275 473 R C -1.748 174.657 176.300 0.174 0.000 1.001 473 R CA -0.975 55.213 56.100 0.148 0.000 0.896 473 R CB 2.134 32.527 30.300 0.156 0.000 1.218 473 R HN 0.363 nan 8.270 nan 0.000 0.462 474 V N 2.469 122.475 119.914 0.154 0.000 2.370 474 V HA 0.195 4.203 4.120 -0.186 0.000 0.283 474 V C 0.249 176.506 176.094 0.271 0.000 1.023 474 V CA -0.515 61.879 62.300 0.157 0.000 0.857 474 V CB 1.476 33.327 31.823 0.047 0.000 0.985 474 V HN 0.746 nan 8.190 nan 0.000 0.443 475 W N 2.318 123.648 121.300 0.050 0.000 2.467 475 W HA 0.016 4.581 4.660 -0.160 0.000 0.275 475 W C 1.045 177.538 176.519 -0.043 0.000 1.239 475 W CA -0.212 57.233 57.345 0.167 0.000 1.266 475 W CB -0.633 29.096 29.460 0.449 0.000 1.112 475 W HN 0.548 nan 8.180 nan 0.000 0.576 476 N N -0.203 118.485 118.700 -0.021 0.000 2.399 476 N HA 0.027 4.656 4.740 -0.186 0.000 0.250 476 N C 1.228 176.527 175.510 -0.352 0.000 1.272 476 N CA 0.834 53.550 53.050 -0.557 0.000 0.928 476 N CB 0.426 38.752 38.487 -0.269 0.000 1.158 476 N HN -0.138 nan 8.380 nan 0.000 0.463 477 S N -0.874 114.604 115.700 -0.369 0.000 2.486 477 S HA 0.083 4.442 4.470 -0.186 0.000 0.220 477 S C 0.192 174.673 174.600 -0.198 0.000 1.011 477 S CA 0.256 58.329 58.200 -0.213 0.000 0.921 477 S CB 0.076 63.197 63.200 -0.132 0.000 0.785 477 S HN 0.611 nan 8.310 nan 0.000 0.517 478 Q N -0.357 119.315 119.800 -0.213 0.000 2.379 478 Q HA 0.482 4.710 4.340 -0.186 0.000 0.278 478 Q C 0.093 175.949 176.000 -0.239 0.000 1.068 478 Q CA -0.507 55.166 55.803 -0.218 0.000 0.816 478 Q CB 2.054 30.706 28.738 -0.145 0.000 1.387 478 Q HN 0.070 nan 8.270 nan 0.000 0.413 479 L N 0.870 121.944 121.223 -0.247 0.000 2.043 479 L HA -0.102 4.127 4.340 -0.186 0.000 0.212 479 L C 0.634 177.350 176.870 -0.257 0.000 1.075 479 L CA 1.534 56.243 54.840 -0.219 0.000 0.752 479 L CB -0.136 41.783 42.059 -0.234 0.000 0.891 479 L HN 0.529 nan 8.230 nan 0.000 0.432 480 I N 0.008 120.339 120.570 -0.398 0.000 2.382 480 I HA 0.309 4.367 4.170 -0.186 0.000 0.285 480 I C -0.245 175.289 176.117 -0.972 0.000 1.007 480 I CA -0.227 60.685 61.300 -0.647 0.000 1.142 480 I CB 1.131 38.652 38.000 -0.799 0.000 1.289 480 I HN 0.112 nan 8.210 nan 0.000 0.453 481 R N 4.374 124.492 120.500 -0.637 0.000 2.799 481 R HA 0.544 4.772 4.340 -0.186 0.000 0.270 481 R C -1.575 174.551 176.300 -0.289 0.000 1.010 481 R CA -1.044 54.785 56.100 -0.452 0.000 0.916 481 R CB 2.423 32.652 30.300 -0.119 0.000 1.228 481 R HN 0.350 nan 8.270 nan 0.000 0.469 482 Y N 0.151 120.526 120.300 0.125 0.000 2.334 482 Y HA 0.476 4.915 4.550 -0.186 0.000 0.328 482 Y C 0.770 176.761 175.900 0.152 0.000 1.130 482 Y CA -0.891 57.319 58.100 0.183 0.000 1.163 482 Y CB 1.607 40.243 38.460 0.293 0.000 1.207 482 Y HN 0.621 nan 8.280 nan 0.000 0.471 483 A N 1.617 124.610 122.820 0.288 0.000 2.366 483 A HA 0.611 4.819 4.320 -0.186 0.000 0.249 483 A C 0.375 177.857 177.584 -0.169 0.000 1.084 483 A CA 0.198 52.246 52.037 0.018 0.000 0.794 483 A CB -0.109 18.909 19.000 0.030 0.000 1.034 483 A HN 0.905 nan 8.150 nan 0.000 0.491 484 G N 0.118 108.684 108.800 -0.389 0.000 2.737 484 G HA2 0.569 4.417 3.960 -0.186 0.000 0.290 484 G HA3 0.569 4.417 3.960 -0.186 0.000 0.290 484 G C -1.286 173.370 174.900 -0.407 0.000 1.482 484 G CA -0.262 44.654 45.100 -0.307 0.000 1.017 484 G HN 0.520 nan 8.290 nan 0.000 0.529 485 Y N 0.801 121.130 120.300 0.047 0.000 2.393 485 Y HA 0.496 4.933 4.550 -0.189 0.000 0.341 485 Y C 0.562 176.464 175.900 0.004 0.000 0.988 485 Y CA -1.100 57.019 58.100 0.032 0.000 1.078 485 Y CB 2.282 40.760 38.460 0.030 0.000 1.203 485 Y HN 0.237 nan 8.280 nan 0.000 0.453 486 K N 3.817 124.305 120.400 0.146 0.000 2.284 486 K HA 0.221 4.429 4.320 -0.186 0.000 0.287 486 K C -0.402 176.238 176.600 0.067 0.000 1.081 486 K CA -0.333 56.001 56.287 0.077 0.000 0.910 486 K CB 0.620 33.148 32.500 0.047 0.000 1.088 486 K HN 0.721 nan 8.250 nan 0.000 0.478 487 Q N 2.456 122.285 119.800 0.048 0.000 2.318 487 Q HA 0.085 4.314 4.340 -0.186 0.000 0.222 487 Q C -1.623 174.384 176.000 0.012 0.000 1.003 487 Q CA -1.861 53.956 55.803 0.024 0.000 0.936 487 Q CB 0.342 29.088 28.738 0.013 0.000 1.204 487 Q HN 0.303 nan 8.270 nan 0.000 0.524 488 P HA -0.160 nan 4.420 nan 0.000 0.218 488 P C 0.538 177.838 177.300 -0.000 0.000 1.149 488 P CA 1.083 64.182 63.100 -0.001 0.000 0.817 488 P CB 0.143 31.838 31.700 -0.007 0.000 0.785 489 D N -0.809 119.590 120.400 -0.001 0.000 2.411 489 D HA -0.114 4.415 4.640 -0.186 0.000 0.226 489 D C 1.657 177.958 176.300 0.002 0.000 0.988 489 D CA 1.465 55.464 54.000 -0.001 0.000 0.938 489 D CB -0.858 39.941 40.800 -0.002 0.000 0.883 489 D HN 0.182 nan 8.370 nan 0.000 0.525 490 G N -0.358 108.445 108.800 0.004 0.000 2.284 490 G HA2 -0.354 3.495 3.960 -0.186 0.000 0.261 490 G HA3 -0.354 3.495 3.960 -0.186 0.000 0.261 490 G C 0.639 175.543 174.900 0.007 0.000 0.997 490 G CA 1.096 46.200 45.100 0.006 0.000 0.621 490 G HN 0.715 nan 8.290 nan 0.000 0.534 491 S N -0.621 115.082 115.700 0.005 0.000 2.633 491 S HA 0.649 5.007 4.470 -0.186 0.000 0.257 491 S C 0.071 174.675 174.600 0.005 0.000 1.265 491 S CA 0.782 58.983 58.200 0.002 0.000 0.980 491 S CB 1.586 64.785 63.200 -0.001 0.000 1.017 491 S HN 0.723 nan 8.310 nan 0.000 0.577 492 T N 1.169 115.720 114.554 -0.006 0.000 2.881 492 T HA 0.506 4.744 4.350 -0.186 0.000 0.290 492 T C -1.137 173.551 174.700 -0.019 0.000 1.000 492 T CA -0.500 61.598 62.100 -0.005 0.000 0.978 492 T CB 1.167 70.020 68.868 -0.025 0.000 0.997 492 T HN 0.567 nan 8.240 nan 0.000 0.443 493 L N 3.822 125.068 121.223 0.038 0.000 2.275 493 L HA 0.753 4.981 4.340 -0.186 0.000 0.288 493 L C 0.720 177.613 176.870 0.038 0.000 1.046 493 L CA 1.229 56.100 54.840 0.052 0.000 0.805 493 L CB -0.021 42.119 42.059 0.134 0.000 1.193 493 L HN 0.985 nan 8.230 nan 0.000 0.426 494 G N 3.945 112.673 108.800 -0.120 0.000 2.481 494 G HA2 -0.214 3.635 3.960 -0.186 0.000 0.230 494 G HA3 -0.214 3.635 3.960 -0.186 0.000 0.230 494 G C -0.721 173.862 174.900 -0.527 0.000 1.210 494 G CA -0.022 44.960 45.100 -0.197 0.000 0.936 494 G HN 0.784 nan 8.290 nan 0.000 0.583 495 D N 1.719 122.012 120.400 -0.178 0.000 2.396 495 D HA 0.496 5.024 4.640 -0.186 0.000 0.225 495 D C -1.163 175.122 176.300 -0.026 0.000 1.121 495 D CA -1.670 52.287 54.000 -0.071 0.000 0.853 495 D CB 1.417 42.488 40.800 0.451 0.000 1.043 495 D HN -0.023 nan 8.370 nan 0.000 0.500 496 P HA -0.107 nan 4.420 nan 0.000 0.221 496 P C 0.944 178.270 177.300 0.044 0.000 1.145 496 P CA 0.810 63.899 63.100 -0.019 0.000 0.795 496 P CB 0.289 31.971 31.700 -0.029 0.000 0.775 497 A N -0.508 122.368 122.820 0.093 0.000 2.067 497 A HA -0.136 4.072 4.320 -0.186 0.000 0.219 497 A C 1.785 179.447 177.584 0.131 0.000 1.158 497 A CA 1.408 53.519 52.037 0.123 0.000 0.661 497 A CB -0.810 18.289 19.000 0.165 0.000 0.801 497 A HN 0.172 nan 8.150 nan 0.000 0.452 498 N N -0.535 118.241 118.700 0.126 0.000 2.205 498 N HA 0.089 4.717 4.740 -0.186 0.000 0.201 498 N C 1.318 176.878 175.510 0.083 0.000 1.128 498 N CA 0.459 53.596 53.050 0.145 0.000 0.867 498 N CB 0.444 39.036 38.487 0.176 0.000 0.996 498 N HN 0.191 nan 8.380 nan 0.000 0.503 499 V N 1.752 121.683 119.914 0.029 0.000 2.250 499 V HA -0.340 3.668 4.120 -0.186 0.000 0.253 499 V C 2.673 178.753 176.094 -0.023 0.000 1.065 499 V CA 2.127 64.416 62.300 -0.017 0.000 1.039 499 V CB -0.533 31.289 31.823 -0.001 0.000 0.647 499 V HN 0.413 nan 8.190 nan 0.000 0.446 500 Q N -0.943 118.851 119.800 -0.011 0.000 2.016 500 Q HA -0.236 3.992 4.340 -0.186 0.000 0.200 500 Q C 2.210 178.104 176.000 -0.177 0.000 0.978 500 Q CA 2.184 57.931 55.803 -0.092 0.000 0.833 500 Q CB -0.285 28.397 28.738 -0.092 0.000 0.895 500 Q HN 0.595 nan 8.270 nan 0.000 0.427 501 F N 1.384 121.176 119.950 -0.264 0.000 2.126 501 F HA -0.190 4.222 4.527 -0.193 0.000 0.299 501 F C 2.066 177.785 175.800 -0.135 0.000 1.096 501 F CA 2.035 59.875 58.000 -0.266 0.000 1.255 501 F CB -0.613 38.348 39.000 -0.065 0.000 0.997 501 F HN 0.060 nan 8.300 nan 0.000 0.479 502 T N 0.212 114.688 114.554 -0.130 0.000 2.720 502 T HA -0.218 4.020 4.350 -0.186 0.000 0.268 502 T C 1.753 176.389 174.700 -0.106 0.000 1.037 502 T CA 1.846 63.847 62.100 -0.165 0.000 1.144 502 T CB -0.343 68.433 68.868 -0.153 0.000 0.864 502 T HN 0.425 nan 8.240 nan 0.000 0.444 503 E N 0.622 120.761 120.200 -0.101 0.000 2.051 503 E HA -0.065 4.173 4.350 -0.186 0.000 0.192 503 E C 2.236 178.778 176.600 -0.097 0.000 0.991 503 E CA 0.992 57.358 56.400 -0.058 0.000 0.799 503 E CB -0.300 29.360 29.700 -0.066 0.000 0.748 503 E HN 0.479 nan 8.360 nan 0.000 0.449 504 I N 0.992 121.445 120.570 -0.195 0.000 2.335 504 I HA -0.342 3.717 4.170 -0.186 0.000 0.251 504 I C 2.453 178.490 176.117 -0.134 0.000 1.129 504 I CA 0.605 61.819 61.300 -0.144 0.000 1.402 504 I CB -0.463 37.441 38.000 -0.159 0.000 1.069 504 I HN 0.278 nan 8.210 nan 0.000 0.424 505 C N 1.029 120.173 119.300 -0.261 0.000 2.442 505 C HA -0.157 4.191 4.460 -0.186 0.000 0.279 505 C C 2.742 177.758 174.990 0.043 0.000 1.237 505 C CA 0.683 59.595 59.018 -0.177 0.000 1.722 505 C CB -0.794 26.793 27.740 -0.255 0.000 2.056 505 C HN 0.421 nan 8.230 nan 0.000 0.469 506 I N 0.710 121.349 120.570 0.115 0.000 2.118 506 I HA -0.321 3.738 4.170 -0.186 0.000 0.241 506 I C 2.720 178.855 176.117 0.030 0.000 1.070 506 I CA 2.005 63.370 61.300 0.109 0.000 1.327 506 I CB -0.862 37.198 38.000 0.101 0.000 1.034 506 I HN 0.497 nan 8.210 nan 0.000 0.405 507 Q N 0.575 120.373 119.800 -0.004 0.000 2.449 507 Q HA -0.235 3.993 4.340 -0.186 0.000 0.214 507 Q C 1.650 177.630 176.000 -0.034 0.000 0.986 507 Q CA 1.221 57.004 55.803 -0.033 0.000 0.893 507 Q CB 0.163 28.870 28.738 -0.050 0.000 0.940 507 Q HN 0.547 nan 8.270 nan 0.000 0.477 508 Q N -2.091 117.702 119.800 -0.010 0.000 2.246 508 Q HA 0.182 4.410 4.340 -0.186 0.000 0.222 508 Q C 0.918 176.912 176.000 -0.010 0.000 0.851 508 Q CA 0.837 56.632 55.803 -0.012 0.000 0.945 508 Q CB 1.886 30.610 28.738 -0.023 0.000 1.122 508 Q HN 0.516 nan 8.270 nan 0.000 0.508 509 G N -0.082 108.729 108.800 0.018 0.000 2.545 509 G HA2 -0.201 3.647 3.960 -0.186 0.000 0.195 509 G HA3 -0.201 3.647 3.960 -0.186 0.000 0.195 509 G C -0.310 174.639 174.900 0.081 0.000 1.009 509 G CA -0.350 44.763 45.100 0.022 0.000 0.703 509 G HN 0.205 nan 8.290 nan 0.000 0.479 510 W N 3.363 124.615 121.300 -0.079 0.000 2.477 510 W HA 0.400 4.942 4.660 -0.195 0.000 0.339 510 W C 0.582 177.085 176.519 -0.027 0.000 1.195 510 W CA 0.589 57.901 57.345 -0.056 0.000 1.324 510 W CB 0.484 29.912 29.460 -0.054 0.000 1.170 510 W HN 0.080 nan 8.180 nan 0.000 0.570 511 K N 6.068 126.098 120.400 -0.617 0.000 2.559 511 K HA 0.432 4.640 4.320 -0.186 0.000 0.236 511 K C 0.161 176.131 176.600 -1.049 0.000 1.185 511 K CA -0.422 55.504 56.287 -0.602 0.000 1.157 511 K CB -0.165 32.119 32.500 -0.359 0.000 1.782 511 K HN 0.484 nan 8.250 nan 0.000 0.419 512 A N 2.351 124.465 122.820 -1.176 0.000 2.580 512 A HA 0.024 4.233 4.320 -0.186 0.000 0.244 512 A C -1.624 175.575 177.584 -0.642 0.000 1.045 512 A CA -0.565 50.762 52.037 -1.184 0.000 0.761 512 A CB -0.103 18.754 19.000 -0.239 0.000 0.962 512 A HN 0.359 nan 8.150 nan 0.000 0.512 513 P HA 0.089 nan 4.420 nan 0.000 0.253 513 P C 0.003 177.144 177.300 -0.265 0.000 1.260 513 P CA -0.339 62.605 63.100 -0.260 0.000 0.800 513 P CB 0.092 31.731 31.700 -0.102 0.000 1.162 514 R N -0.364 119.839 120.500 -0.495 0.000 3.109 514 R HA -0.140 4.088 4.340 -0.186 0.000 0.241 514 R C 0.689 176.794 176.300 -0.326 0.000 0.882 514 R CA 0.505 56.097 56.100 -0.847 0.000 0.604 514 R CB -2.006 27.887 30.300 -0.679 0.000 1.040 514 R HN 0.335 nan 8.270 nan 0.000 0.480 515 G N -0.796 107.996 108.800 -0.013 0.000 2.705 515 G HA2 0.369 4.218 3.960 -0.186 0.000 0.299 515 G HA3 0.369 4.218 3.960 -0.186 0.000 0.299 515 G C 0.329 175.352 174.900 0.205 0.000 1.315 515 G CA -0.565 44.598 45.100 0.105 0.000 1.045 515 G HN 0.256 nan 8.290 nan 0.000 0.517 516 R N -1.451 119.121 120.500 0.120 0.000 2.140 516 R HA 0.188 4.417 4.340 -0.186 0.000 0.213 516 R C -0.054 176.080 176.300 -0.276 0.000 1.059 516 R CA 0.570 56.642 56.100 -0.047 0.000 1.000 516 R CB -0.006 30.238 30.300 -0.093 0.000 0.910 516 R HN 0.370 nan 8.270 nan 0.000 0.455 517 F N 1.512 121.501 119.950 0.066 0.000 2.577 517 F HA 0.265 4.679 4.527 -0.188 0.000 0.342 517 F C -1.111 174.760 175.800 0.119 0.000 1.479 517 F CA -1.071 56.794 58.000 -0.225 0.000 1.110 517 F CB 0.996 39.652 39.000 -0.575 0.000 1.306 517 F HN -0.214 nan 8.300 nan 0.000 0.554 518 D N 1.766 122.445 120.400 0.463 0.000 2.365 518 D HA 0.144 4.672 4.640 -0.186 0.000 0.237 518 D C 0.275 176.911 176.300 0.560 0.000 1.190 518 D CA 0.023 54.341 54.000 0.529 0.000 0.867 518 D CB 1.778 42.956 40.800 0.630 0.000 1.050 518 D HN -0.033 nan 8.370 nan 0.000 0.491 519 V N 3.776 123.973 119.914 0.472 0.000 2.539 519 V HA -0.105 3.903 4.120 -0.186 0.000 0.300 519 V C 1.178 177.355 176.094 0.138 0.000 1.019 519 V CA 0.109 62.554 62.300 0.242 0.000 1.160 519 V CB -0.233 31.680 31.823 0.150 0.000 0.901 519 V HN 0.370 nan 8.190 nan 0.000 0.481 520 L N 8.398 129.593 121.223 -0.046 0.000 2.476 520 L HA 0.305 4.533 4.340 -0.186 0.000 0.264 520 L C -1.722 174.944 176.870 -0.339 0.000 1.224 520 L CA -1.271 53.359 54.840 -0.350 0.000 0.821 520 L CB 0.607 42.556 42.059 -0.183 0.000 1.101 520 L HN 0.476 nan 8.230 nan 0.000 0.488 521 P HA 0.257 nan 4.420 nan 0.000 0.286 521 P C -0.994 176.236 177.300 -0.115 0.000 1.261 521 P CA -0.580 62.315 63.100 -0.341 0.000 0.821 521 P CB 1.185 32.533 31.700 -0.587 0.000 1.013 522 L N 2.339 123.585 121.223 0.039 0.000 2.439 522 L HA 0.289 4.517 4.340 -0.186 0.000 0.269 522 L C 0.825 177.776 176.870 0.136 0.000 1.179 522 L CA -0.271 54.649 54.840 0.134 0.000 0.828 522 L CB 0.108 42.282 42.059 0.191 0.000 1.106 522 L HN 0.285 nan 8.230 nan 0.000 0.467 523 L N 4.396 125.724 121.223 0.176 0.000 2.401 523 L HA 0.461 4.689 4.340 -0.186 0.000 0.263 523 L C -0.991 175.870 176.870 -0.015 0.000 1.004 523 L CA -0.322 54.542 54.840 0.040 0.000 0.881 523 L CB 0.921 43.046 42.059 0.110 0.000 1.219 523 L HN 0.501 nan 8.230 nan 0.000 0.441 524 L N 3.849 125.064 121.223 -0.013 0.000 2.309 524 L HA 0.508 4.736 4.340 -0.186 0.000 0.282 524 L C -0.250 176.523 176.870 -0.161 0.000 1.036 524 L CA -0.371 54.444 54.840 -0.042 0.000 0.806 524 L CB 1.774 43.846 42.059 0.020 0.000 1.220 524 L HN 0.548 nan 8.230 nan 0.000 0.429 525 Q N 2.604 122.314 119.800 -0.151 0.000 2.333 525 Q HA 0.726 4.954 4.340 -0.186 0.000 0.268 525 Q C -1.485 174.396 176.000 -0.198 0.000 1.007 525 Q CA -0.615 55.066 55.803 -0.204 0.000 0.810 525 Q CB 2.170 30.814 28.738 -0.156 0.000 1.264 525 Q HN 0.785 nan 8.270 nan 0.000 0.452 526 A N 3.963 126.615 122.820 -0.279 0.000 2.355 526 A HA 0.385 4.593 4.320 -0.186 0.000 0.317 526 A C -0.030 177.122 177.584 -0.720 0.000 1.094 526 A CA -0.509 51.192 52.037 -0.561 0.000 0.764 526 A CB 0.845 19.754 19.000 -0.152 0.000 1.230 526 A HN 1.130 nan 8.150 nan 0.000 0.448 527 N N 0.742 118.600 118.700 -1.404 0.000 2.708 527 N HA -0.272 4.356 4.740 -0.186 0.000 0.251 527 N C 1.091 176.392 175.510 -0.348 0.000 1.017 527 N CA 1.259 53.904 53.050 -0.675 0.000 0.742 527 N CB -0.537 37.788 38.487 -0.269 0.000 0.943 527 N HN 2.112 nan 8.380 nan 0.000 0.539 528 G N -1.448 107.148 108.800 -0.340 0.000 2.212 528 G HA2 -0.355 3.494 3.960 -0.186 0.000 0.266 528 G HA3 -0.355 3.494 3.960 -0.186 0.000 0.266 528 G C 0.405 175.227 174.900 -0.131 0.000 0.978 528 G CA 0.574 45.549 45.100 -0.207 0.000 0.632 528 G HN 0.575 nan 8.290 nan 0.000 0.537 529 N N 1.287 119.885 118.700 -0.170 0.000 2.255 529 N HA 0.277 4.906 4.740 -0.186 0.000 0.253 529 N C -0.088 175.354 175.510 -0.113 0.000 1.313 529 N CA 0.075 53.068 53.050 -0.094 0.000 0.912 529 N CB 0.131 38.564 38.487 -0.090 0.000 1.145 529 N HN 0.218 nan 8.380 nan 0.000 0.511 530 D N 1.137 121.498 120.400 -0.065 0.000 2.350 530 D HA 0.187 4.715 4.640 -0.186 0.000 0.249 530 D C -1.917 174.192 176.300 -0.319 0.000 1.119 530 D CA -0.887 53.027 54.000 -0.144 0.000 0.886 530 D CB 0.171 41.014 40.800 0.072 0.000 1.195 530 D HN 0.264 nan 8.370 nan 0.000 0.437 531 P HA 0.004 nan 4.420 nan 0.000 0.265 531 P C -0.501 176.552 177.300 -0.410 0.000 1.187 531 P CA 0.169 62.847 63.100 -0.703 0.000 0.766 531 P CB 1.110 31.881 31.700 -1.548 0.000 0.820 532 E N 1.286 121.314 120.200 -0.287 0.000 2.277 532 E HA 0.483 4.722 4.350 -0.186 0.000 0.266 532 E C -0.392 176.019 176.600 -0.315 0.000 0.901 532 E CA -1.056 55.180 56.400 -0.273 0.000 0.782 532 E CB 1.718 31.275 29.700 -0.239 0.000 1.228 532 E HN 0.376 nan 8.360 nan 0.000 0.424 533 L N 1.805 122.750 121.223 -0.464 0.000 2.399 533 L HA 0.570 4.798 4.340 -0.186 0.000 0.265 533 L C -0.879 175.512 176.870 -0.798 0.000 1.089 533 L CA -0.401 54.201 54.840 -0.397 0.000 0.802 533 L CB 0.487 42.395 42.059 -0.252 0.000 1.180 533 L HN 0.489 nan 8.230 nan 0.000 0.454 534 F N -0.056 119.740 119.950 -0.256 0.000 2.672 534 F HA 0.232 4.002 4.527 -1.261 0.000 0.311 534 F C -0.487 175.147 175.800 -0.277 0.000 1.113 534 F CA -0.754 56.981 58.000 -0.442 0.000 0.996 534 F CB 1.788 40.316 39.000 -0.786 0.000 1.286 534 F HN 0.228 nan 8.300 nan 0.000 0.441 535 Q N 3.291 123.053 119.800 -0.064 0.000 2.430 535 Q HA 0.534 4.762 4.340 -0.186 0.000 0.245 535 Q C -0.613 175.507 176.000 0.200 0.000 1.021 535 Q CA -0.228 55.623 55.803 0.079 0.000 0.867 535 Q CB 0.621 29.427 28.738 0.112 0.000 1.210 535 Q HN 0.559 nan 8.270 nan 0.000 0.487 536 I N 5.906 126.653 120.570 0.295 0.000 2.996 536 I HA -0.100 3.958 4.170 -0.186 0.000 0.311 536 I C -1.768 174.493 176.117 0.240 0.000 1.219 536 I CA -0.952 60.553 61.300 0.341 0.000 1.452 536 I CB 0.217 38.310 38.000 0.155 0.000 1.319 536 I HN 0.522 nan 8.210 nan 0.000 0.564 537 P HA 0.024 nan 4.420 nan 0.000 0.261 537 P C -1.946 175.420 177.300 0.111 0.000 1.203 537 P CA -0.765 62.432 63.100 0.163 0.000 0.767 537 P CB 0.226 32.006 31.700 0.134 0.000 0.785 538 P HA -0.252 nan 4.420 nan 0.000 0.218 538 P C 1.293 178.634 177.300 0.069 0.000 1.152 538 P CA 1.477 64.631 63.100 0.090 0.000 0.857 538 P CB -0.193 31.561 31.700 0.091 0.000 0.787 539 E N -0.517 119.720 120.200 0.062 0.000 2.478 539 E HA -0.085 4.154 4.350 -0.186 0.000 0.198 539 E C 1.540 178.163 176.600 0.038 0.000 1.046 539 E CA 0.761 57.188 56.400 0.045 0.000 0.870 539 E CB -0.827 28.897 29.700 0.040 0.000 0.818 539 E HN 0.337 nan 8.360 nan 0.000 0.527 540 L N 0.649 121.897 121.223 0.042 0.000 2.513 540 L HA 0.140 4.368 4.340 -0.186 0.000 0.222 540 L C 0.609 177.496 176.870 0.030 0.000 1.096 540 L CA -0.034 54.824 54.840 0.031 0.000 0.857 540 L CB 0.738 42.810 42.059 0.022 0.000 1.026 540 L HN -0.112 nan 8.230 nan 0.000 0.469 541 V N 2.488 122.423 119.914 0.035 0.000 2.267 541 V HA 0.098 4.106 4.120 -0.186 0.000 0.254 541 V C 0.145 176.267 176.094 0.045 0.000 1.144 541 V CA -0.498 61.820 62.300 0.030 0.000 0.992 541 V CB 0.729 32.566 31.823 0.024 0.000 1.199 541 V HN 0.077 nan 8.190 nan 0.000 0.493 542 L N 5.225 126.476 121.223 0.047 0.000 2.462 542 L HA 0.344 4.572 4.340 -0.186 0.000 0.272 542 L C 0.200 177.095 176.870 0.042 0.000 1.166 542 L CA 0.882 55.741 54.840 0.032 0.000 0.880 542 L CB 0.158 42.231 42.059 0.023 0.000 1.142 542 L HN 0.632 nan 8.230 nan 0.000 0.473 543 E N 3.319 123.523 120.200 0.006 0.000 2.336 543 E HA 0.639 4.877 4.350 -0.186 0.000 0.267 543 E C -1.481 175.053 176.600 -0.110 0.000 0.906 543 E CA -1.022 55.377 56.400 -0.001 0.000 0.781 543 E CB 2.451 32.182 29.700 0.051 0.000 1.261 543 E HN 0.405 nan 8.360 nan 0.000 0.436 544 V N 3.021 122.840 119.914 -0.159 0.000 2.443 544 V HA 0.337 4.345 4.120 -0.186 0.000 0.293 544 V C -2.347 173.702 176.094 -0.075 0.000 1.021 544 V CA -1.827 60.336 62.300 -0.229 0.000 0.848 544 V CB 1.499 32.957 31.823 -0.609 0.000 0.998 544 V HN 0.556 nan 8.190 nan 0.000 0.424 545 P HA 0.326 nan 4.420 nan 0.000 0.280 545 P C -0.872 176.465 177.300 0.061 0.000 1.244 545 P CA -0.209 62.881 63.100 -0.018 0.000 0.784 545 P CB 1.303 32.991 31.700 -0.020 0.000 0.913 546 I N 4.626 125.268 120.570 0.120 0.000 2.325 546 I HA 0.301 4.359 4.170 -0.186 0.000 0.291 546 I C 1.199 177.518 176.117 0.337 0.000 1.019 546 I CA -0.337 61.118 61.300 0.258 0.000 1.302 546 I CB 0.058 38.289 38.000 0.385 0.000 1.401 546 I HN 0.417 nan 8.210 nan 0.000 0.485 547 R N 5.172 125.882 120.500 0.351 0.000 2.750 547 R HA 0.486 4.714 4.340 -0.186 0.000 0.281 547 R C -0.904 175.536 176.300 0.234 0.000 0.972 547 R CA -0.694 55.628 56.100 0.370 0.000 0.912 547 R CB 2.027 32.480 30.300 0.254 0.000 1.187 547 R HN 0.558 nan 8.270 nan 0.000 0.464 548 H N 3.343 122.341 119.070 -0.120 0.000 2.481 548 H HA 0.287 4.732 4.556 -0.186 0.000 0.339 548 H C -1.790 173.176 175.328 -0.604 0.000 1.131 548 H CA -1.994 53.701 56.048 -0.588 0.000 1.301 548 H CB 2.204 31.353 29.762 -1.023 0.000 1.476 548 H HN 0.402 nan 8.280 nan 0.000 0.529 549 P HA 0.104 nan 4.420 nan 0.000 0.253 549 P C 0.114 177.208 177.300 -0.344 0.000 1.508 549 P CA 0.241 62.780 63.100 -0.935 0.000 0.883 549 P CB 0.509 31.324 31.700 -1.475 0.000 1.519 550 K N -1.170 119.166 120.400 -0.106 0.000 2.948 550 K HA 0.201 4.409 4.320 -0.186 0.000 0.182 550 K C 0.426 177.088 176.600 0.104 0.000 1.750 550 K CA 0.295 56.552 56.287 -0.050 0.000 1.390 550 K CB 0.157 32.560 32.500 -0.161 0.000 1.986 550 K HN 0.142 nan 8.250 nan 0.000 0.628 551 F N 3.877 123.611 119.950 -0.359 0.000 2.377 551 F HA 0.168 4.583 4.527 -0.186 0.000 0.360 551 F C 0.921 176.391 175.800 -0.549 0.000 1.147 551 F CA -0.703 56.919 58.000 -0.630 0.000 1.170 551 F CB 0.752 39.000 39.000 -1.253 0.000 1.339 551 F HN -0.098 nan 8.300 nan 0.000 0.552 552 D N 3.586 123.940 120.400 -0.076 0.000 2.178 552 D HA -0.186 4.343 4.640 -0.186 0.000 0.201 552 D C 2.121 178.432 176.300 0.020 0.000 0.980 552 D CA 1.134 55.136 54.000 0.003 0.000 0.842 552 D CB -0.091 40.756 40.800 0.079 0.000 0.948 552 D HN 0.707 nan 8.370 nan 0.000 0.472 553 W N 0.393 121.796 121.300 0.171 0.000 2.468 553 W HA -0.125 4.424 4.660 -0.186 0.000 0.262 553 W C 1.633 178.259 176.519 0.177 0.000 1.241 553 W CA -0.263 57.158 57.345 0.126 0.000 1.232 553 W CB -1.299 28.195 29.460 0.057 0.000 1.124 553 W HN -0.174 nan 8.180 nan 0.000 0.597 554 F N 3.893 123.493 119.950 -0.582 0.000 2.087 554 F HA -0.309 4.106 4.527 -0.186 0.000 0.299 554 F C 2.723 178.516 175.800 -0.011 0.000 1.100 554 F CA 3.279 61.017 58.000 -0.436 0.000 1.226 554 F CB -0.540 38.180 39.000 -0.468 0.000 0.983 554 F HN -0.059 nan 8.300 nan 0.000 0.479 555 K N -0.625 119.821 120.400 0.075 0.000 2.286 555 K HA -0.214 3.994 4.320 -0.186 0.000 0.203 555 K C 1.199 177.812 176.600 0.021 0.000 1.045 555 K CA 1.893 58.209 56.287 0.048 0.000 0.935 555 K CB -0.646 31.904 32.500 0.084 0.000 0.737 555 K HN 0.260 nan 8.250 nan 0.000 0.460 556 D N 1.136 121.577 120.400 0.069 0.000 2.347 556 D HA -0.012 4.516 4.640 -0.186 0.000 0.215 556 D C 1.702 178.025 176.300 0.038 0.000 0.976 556 D CA 0.592 54.638 54.000 0.076 0.000 0.884 556 D CB 0.065 40.944 40.800 0.132 0.000 0.915 556 D HN 0.299 nan 8.370 nan 0.000 0.526 557 L N -0.055 121.148 121.223 -0.034 0.000 2.376 557 L HA 0.078 4.306 4.340 -0.186 0.000 0.219 557 L C 1.355 178.214 176.870 -0.019 0.000 1.133 557 L CA 0.458 55.262 54.840 -0.060 0.000 0.816 557 L CB -0.408 41.517 42.059 -0.224 0.000 0.933 557 L HN 0.020 nan 8.230 nan 0.000 0.449 558 G N 1.273 110.058 108.800 -0.026 0.000 2.333 558 G HA2 -0.264 3.585 3.960 -0.186 0.000 0.296 558 G HA3 -0.264 3.585 3.960 -0.186 0.000 0.296 558 G C -0.170 174.732 174.900 0.003 0.000 1.059 558 G CA -0.160 44.950 45.100 0.016 0.000 1.050 558 G HN 0.219 nan 8.290 nan 0.000 0.508 559 L N -0.011 121.152 121.223 -0.100 0.000 2.295 559 L HA 0.749 4.977 4.340 -0.186 0.000 0.285 559 L C 0.558 177.302 176.870 -0.210 0.000 1.035 559 L CA -0.766 53.975 54.840 -0.166 0.000 0.806 559 L CB 1.723 43.661 42.059 -0.201 0.000 1.214 559 L HN 0.511 nan 8.230 nan 0.000 0.426 560 K N 2.389 122.491 120.400 -0.496 0.000 2.527 560 K HA 0.516 4.724 4.320 -0.186 0.000 0.260 560 K C -2.007 174.549 176.600 -0.073 0.000 0.937 560 K CA -0.955 55.159 56.287 -0.289 0.000 0.826 560 K CB 2.729 34.987 32.500 -0.404 0.000 1.359 560 K HN 0.535 nan 8.250 nan 0.000 0.434 561 W N 3.674 124.957 121.300 -0.029 0.000 3.032 561 W HA 0.320 4.871 4.660 -0.181 0.000 0.335 561 W C -1.029 175.552 176.519 0.102 0.000 1.154 561 W CA -0.876 56.508 57.345 0.064 0.000 1.204 561 W CB 1.712 31.113 29.460 -0.100 0.000 1.416 561 W HN 0.728 nan 8.180 nan 0.000 0.521 562 Y N 0.619 120.799 120.300 -0.200 0.000 2.314 562 Y HA 0.498 4.940 4.550 -0.180 0.000 0.334 562 Y C 1.060 177.150 175.900 0.317 0.000 1.266 562 Y CA 0.159 58.242 58.100 -0.029 0.000 1.391 562 Y CB 0.058 38.387 38.460 -0.218 0.000 1.306 562 Y HN 0.449 nan 8.280 nan 0.000 0.558 563 G N 1.129 110.184 108.800 0.425 0.000 2.683 563 G HA2 0.055 3.903 3.960 -0.186 0.000 0.213 563 G HA3 0.055 3.903 3.960 -0.186 0.000 0.213 563 G C -0.342 174.920 174.900 0.603 0.000 1.142 563 G CA -0.088 45.338 45.100 0.543 0.000 0.793 563 G HN 0.513 nan 8.290 nan 0.000 0.534 564 L N 2.712 124.238 121.223 0.505 0.000 2.264 564 L HA 0.440 4.668 4.340 -0.186 0.000 0.287 564 L C -2.233 174.780 176.870 0.238 0.000 1.039 564 L CA -2.446 52.581 54.840 0.313 0.000 0.829 564 L CB 1.639 43.801 42.059 0.172 0.000 1.211 564 L HN -0.161 nan 8.230 nan 0.000 0.427 565 P HA 0.278 nan 4.420 nan 0.000 0.286 565 P C -1.225 175.977 177.300 -0.163 0.000 1.321 565 P CA -0.287 62.659 63.100 -0.257 0.000 0.790 565 P CB 1.323 32.502 31.700 -0.868 0.000 0.897 566 A N 4.547 127.271 122.820 -0.160 0.000 2.943 566 A HA 0.328 4.537 4.320 -0.186 0.000 0.327 566 A C -0.126 177.220 177.584 -0.396 0.000 1.141 566 A CA -0.628 51.257 52.037 -0.253 0.000 0.773 566 A CB 0.391 19.262 19.000 -0.214 0.000 1.143 566 A HN 0.293 nan 8.150 nan 0.000 0.463 567 V N 2.472 122.015 119.914 -0.618 0.000 2.509 567 V HA 0.054 4.062 4.120 -0.186 0.000 0.297 567 V C 1.352 176.973 176.094 -0.789 0.000 1.014 567 V CA 1.645 63.487 62.300 -0.763 0.000 1.127 567 V CB 0.708 31.871 31.823 -1.099 0.000 0.925 567 V HN 1.011 nan 8.190 nan 0.000 0.480 568 S N 2.116 117.553 115.700 -0.438 0.000 2.632 568 S HA 0.013 4.371 4.470 -0.186 0.000 0.237 568 S C 1.047 175.547 174.600 -0.166 0.000 1.037 568 S CA 0.114 58.147 58.200 -0.278 0.000 1.009 568 S CB -0.251 62.835 63.200 -0.190 0.000 0.974 568 S HN 0.914 nan 8.310 nan 0.000 0.544 569 N N 0.636 119.231 118.700 -0.174 0.000 2.336 569 N HA 0.199 4.827 4.740 -0.186 0.000 0.189 569 N C 0.491 175.974 175.510 -0.044 0.000 1.113 569 N CA -0.272 52.715 53.050 -0.105 0.000 0.858 569 N CB -0.057 38.358 38.487 -0.121 0.000 0.970 569 N HN 0.305 nan 8.380 nan 0.000 0.471 570 M N 1.093 120.679 119.600 -0.024 0.000 2.197 570 M HA 0.276 4.644 4.480 -0.186 0.000 0.305 570 M C -0.426 175.961 176.300 0.144 0.000 1.162 570 M CA -0.578 54.765 55.300 0.073 0.000 1.099 570 M CB 1.748 34.431 32.600 0.139 0.000 1.430 570 M HN 0.087 nan 8.290 nan 0.000 0.481 571 L N 2.500 123.811 121.223 0.147 0.000 2.319 571 L HA 0.459 4.687 4.340 -0.186 0.000 0.281 571 L C -1.393 175.549 176.870 0.121 0.000 1.005 571 L CA -0.955 53.963 54.840 0.130 0.000 0.828 571 L CB 1.190 43.288 42.059 0.065 0.000 1.227 571 L HN 0.520 nan 8.230 nan 0.000 0.415 572 L N 5.210 126.513 121.223 0.134 0.000 2.290 572 L HA 0.403 4.632 4.340 -0.186 0.000 0.284 572 L C -0.331 176.555 176.870 0.026 0.000 1.078 572 L CA 0.404 55.214 54.840 -0.051 0.000 0.815 572 L CB 1.194 43.209 42.059 -0.073 0.000 1.162 572 L HN 0.698 nan 8.230 nan 0.000 0.435 573 E N 5.988 126.120 120.200 -0.114 0.000 2.165 573 E HA 0.522 4.760 4.350 -0.186 0.000 0.266 573 E C -1.504 175.010 176.600 -0.143 0.000 0.889 573 E CA -0.527 55.828 56.400 -0.075 0.000 0.756 573 E CB 1.052 30.699 29.700 -0.088 0.000 1.131 573 E HN 0.709 nan 8.360 nan 0.000 0.411 574 I N 3.011 123.510 120.570 -0.119 0.000 2.533 574 I HA 0.318 4.376 4.170 -0.186 0.000 0.290 574 I C 0.766 176.655 176.117 -0.380 0.000 1.056 574 I CA -0.838 60.244 61.300 -0.363 0.000 1.057 574 I CB 2.123 39.872 38.000 -0.418 0.000 1.240 574 I HN 0.874 nan 8.210 nan 0.000 0.423 575 G N 4.067 112.568 108.800 -0.498 0.000 2.416 575 G HA2 -0.122 3.726 3.960 -0.186 0.000 0.301 575 G HA3 -0.122 3.726 3.960 -0.186 0.000 0.301 575 G C 1.053 176.003 174.900 0.083 0.000 0.985 575 G CA 1.020 46.075 45.100 -0.075 0.000 0.934 575 G HN 1.588 nan 8.290 nan 0.000 0.513 576 G N -1.930 106.867 108.800 -0.005 0.000 2.268 576 G HA2 -0.256 3.592 3.960 -0.186 0.000 0.240 576 G HA3 -0.256 3.592 3.960 -0.186 0.000 0.240 576 G C 0.601 175.470 174.900 -0.051 0.000 1.010 576 G CA 0.454 45.563 45.100 0.015 0.000 0.618 576 G HN 1.281 nan 8.290 nan 0.000 0.516 577 L N 1.003 122.148 121.223 -0.131 0.000 2.417 577 L HA 0.531 4.759 4.340 -0.186 0.000 0.268 577 L C 0.406 177.068 176.870 -0.348 0.000 1.158 577 L CA -0.111 54.541 54.840 -0.313 0.000 0.819 577 L CB 0.679 42.446 42.059 -0.487 0.000 1.112 577 L HN 0.210 nan 8.230 nan 0.000 0.458 578 E N 2.461 122.379 120.200 -0.470 0.000 2.185 578 E HA 0.345 4.584 4.350 -0.186 0.000 0.261 578 E C -1.495 174.816 176.600 -0.481 0.000 0.879 578 E CA -0.369 55.830 56.400 -0.335 0.000 0.756 578 E CB 1.468 31.067 29.700 -0.168 0.000 1.152 578 E HN 0.269 nan 8.360 nan 0.000 0.416 579 F N 1.909 121.825 119.950 -0.056 0.000 2.293 579 F HA 0.097 4.511 4.527 -0.189 0.000 0.370 579 F C 1.529 177.350 175.800 0.036 0.000 1.090 579 F CA -0.523 57.466 58.000 -0.018 0.000 1.133 579 F CB 1.158 40.126 39.000 -0.054 0.000 1.360 579 F HN 0.409 nan 8.300 nan 0.000 0.489 580 S N 1.293 117.093 115.700 0.167 0.000 2.515 580 S HA 0.257 4.616 4.470 -0.186 0.000 0.231 580 S C 0.789 175.498 174.600 0.181 0.000 0.987 580 S CA 0.276 58.562 58.200 0.144 0.000 0.936 580 S CB 0.062 63.325 63.200 0.105 0.000 0.766 580 S HN 0.513 nan 8.310 nan 0.000 0.528 581 A N 1.034 124.011 122.820 0.262 0.000 2.605 581 A HA 0.569 4.777 4.320 -0.186 0.000 0.293 581 A C -0.126 177.687 177.584 0.381 0.000 1.216 581 A CA -0.671 51.543 52.037 0.294 0.000 0.742 581 A CB 0.069 19.245 19.000 0.294 0.000 1.170 581 A HN 0.930 nan 8.150 nan 0.000 0.443 582 C N 0.822 120.288 119.300 0.277 0.000 3.471 582 C HA 0.513 4.861 4.460 -0.186 0.000 0.191 582 C C -2.491 172.630 174.990 0.218 0.000 1.480 582 C CA -2.052 57.105 59.018 0.232 0.000 1.281 582 C CB -0.281 27.611 27.740 0.253 0.000 1.898 582 C HN 0.570 nan 8.230 nan 0.000 0.533 583 P HA 0.252 nan 4.420 nan 0.000 0.265 583 P C -0.621 176.728 177.300 0.083 0.000 1.187 583 P CA 1.042 64.115 63.100 -0.045 0.000 0.766 583 P CB 0.463 32.111 31.700 -0.086 0.000 0.820 584 F N -0.414 119.496 119.950 -0.068 0.000 2.599 584 F HA 0.774 5.191 4.527 -0.184 0.000 0.311 584 F C -0.802 174.912 175.800 -0.144 0.000 1.076 584 F CA -1.260 56.694 58.000 -0.077 0.000 0.937 584 F CB 1.531 40.360 39.000 -0.285 0.000 1.282 584 F HN 0.436 nan 8.300 nan 0.000 0.460 585 S N 0.204 116.020 115.700 0.192 0.000 2.579 585 S HA 0.951 5.309 4.470 -0.186 0.000 0.272 585 S C -0.796 173.748 174.600 -0.093 0.000 1.141 585 S CA -0.141 58.085 58.200 0.044 0.000 0.843 585 S CB 1.510 64.795 63.200 0.141 0.000 1.122 585 S HN 1.582 nan 8.310 nan 0.000 0.468 586 G N -0.038 108.653 108.800 -0.183 0.000 3.418 586 G HA2 0.730 4.578 3.960 -0.186 0.000 0.179 586 G HA3 0.730 4.578 3.960 -0.186 0.000 0.179 586 G C -1.647 173.203 174.900 -0.084 0.000 1.212 586 G CA -0.165 44.728 45.100 -0.345 0.000 0.935 586 G HN 1.315 nan 8.290 nan 0.000 0.716 587 W N -1.252 120.036 121.300 -0.021 0.000 3.213 587 W HA 0.769 5.317 4.660 -0.188 0.000 0.318 587 W C -1.552 174.959 176.519 -0.014 0.000 1.248 587 W CA -2.349 55.002 57.345 0.010 0.000 1.187 587 W CB 0.169 29.682 29.460 0.088 0.000 1.403 587 W HN 0.496 nan 8.180 nan 0.000 0.556 588 Y N 2.997 123.466 120.300 0.282 0.000 2.578 588 Y HA 0.160 4.598 4.550 -0.187 0.000 0.339 588 Y C 1.092 177.051 175.900 0.097 0.000 1.231 588 Y CA -0.033 58.123 58.100 0.093 0.000 1.461 588 Y CB 0.833 39.252 38.460 -0.068 0.000 1.323 588 Y HN 0.499 nan 8.280 nan 0.000 0.590 589 M N 2.111 121.842 119.600 0.218 0.000 2.363 589 M HA 0.373 4.741 4.480 -0.186 0.000 0.343 589 M C 1.138 177.442 176.300 0.007 0.000 1.165 589 M CA -0.020 55.350 55.300 0.118 0.000 1.046 589 M CB 1.426 34.072 32.600 0.075 0.000 1.648 589 M HN 0.840 nan 8.290 nan 0.000 0.452 590 G N 1.184 109.957 108.800 -0.046 0.000 2.553 590 G HA2 -0.323 3.526 3.960 -0.186 0.000 0.218 590 G HA3 -0.323 3.526 3.960 -0.186 0.000 0.218 590 G C 1.163 175.935 174.900 -0.215 0.000 1.195 590 G CA 1.928 46.933 45.100 -0.159 0.000 0.779 590 G HN 0.922 nan 8.290 nan 0.000 0.577 591 T N -0.531 113.932 114.554 -0.151 0.000 2.760 591 T HA -0.184 4.054 4.350 -0.186 0.000 0.269 591 T C 1.937 176.485 174.700 -0.253 0.000 1.047 591 T CA 1.942 63.907 62.100 -0.226 0.000 1.139 591 T CB -0.469 68.237 68.868 -0.270 0.000 0.855 591 T HN 0.570 nan 8.240 nan 0.000 0.471 592 E N 0.783 120.858 120.200 -0.208 0.000 2.085 592 E HA -0.074 4.164 4.350 -0.186 0.000 0.194 592 E C 2.111 178.462 176.600 -0.415 0.000 0.994 592 E CA 1.604 57.890 56.400 -0.190 0.000 0.801 592 E CB -0.307 29.424 29.700 0.051 0.000 0.743 592 E HN 0.641 nan 8.360 nan 0.000 0.453 593 I N -0.111 120.044 120.570 -0.690 0.000 2.364 593 I HA -0.029 4.029 4.170 -0.186 0.000 0.241 593 I C 2.598 178.097 176.117 -1.029 0.000 1.082 593 I CA 0.797 61.386 61.300 -1.185 0.000 1.401 593 I CB -0.535 36.555 38.000 -1.516 0.000 1.126 593 I HN 0.091 nan 8.210 nan 0.000 0.429 594 G N 0.798 109.199 108.800 -0.666 0.000 2.440 594 G HA2 -0.151 3.697 3.960 -0.186 0.000 0.218 594 G HA3 -0.151 3.697 3.960 -0.186 0.000 0.218 594 G C 1.611 176.431 174.900 -0.134 0.000 1.154 594 G CA 1.182 46.101 45.100 -0.302 0.000 0.767 594 G HN 0.227 nan 8.290 nan 0.000 0.552 595 V N 0.150 119.945 119.914 -0.199 0.000 2.436 595 V HA 0.065 4.073 4.120 -0.186 0.000 0.240 595 V C 2.825 178.848 176.094 -0.118 0.000 1.040 595 V CA 1.065 63.285 62.300 -0.135 0.000 1.052 595 V CB -0.267 31.449 31.823 -0.178 0.000 0.707 595 V HN 0.126 nan 8.190 nan 0.000 0.469 596 R N 0.893 121.289 120.500 -0.174 0.000 2.055 596 R HA 0.044 4.273 4.340 -0.186 0.000 0.226 596 R C 2.053 178.299 176.300 -0.090 0.000 1.135 596 R CA 1.115 57.138 56.100 -0.129 0.000 0.959 596 R CB -1.204 29.009 30.300 -0.146 0.000 0.854 596 R HN 0.480 nan 8.270 nan 0.000 0.431 597 N N 0.539 119.107 118.700 -0.221 0.000 2.106 597 N HA -0.124 4.504 4.740 -0.186 0.000 0.188 597 N C 2.024 177.593 175.510 0.099 0.000 1.029 597 N CA 1.252 54.190 53.050 -0.188 0.000 0.848 597 N CB -0.422 37.577 38.487 -0.814 0.000 1.007 597 N HN 0.402 nan 8.380 nan 0.000 0.423 598 Y N -0.147 120.066 120.300 -0.144 0.000 2.243 598 Y HA -0.053 4.385 4.550 -0.187 0.000 0.293 598 Y C 2.102 178.047 175.900 0.075 0.000 1.124 598 Y CA 0.413 58.513 58.100 0.001 0.000 1.159 598 Y CB 0.221 38.657 38.460 -0.039 0.000 1.008 598 Y HN 0.099 nan 8.280 nan 0.000 0.527 599 C N -1.139 118.276 119.300 0.191 0.000 2.935 599 C HA 0.121 4.469 4.460 -0.186 0.000 0.308 599 C C 0.257 175.292 174.990 0.076 0.000 1.263 599 C CA -0.723 58.368 59.018 0.122 0.000 1.738 599 C CB -0.687 27.101 27.740 0.079 0.000 2.237 599 C HN 0.258 nan 8.230 nan 0.000 0.600 600 D N 2.081 122.514 120.400 0.055 0.000 2.583 600 D HA -0.069 4.459 4.640 -0.186 0.000 0.232 600 D C 1.218 177.550 176.300 0.054 0.000 1.128 600 D CA 0.441 54.461 54.000 0.033 0.000 0.859 600 D CB 0.220 41.036 40.800 0.026 0.000 1.169 600 D HN 0.294 nan 8.370 nan 0.000 0.481 601 N N 1.389 120.111 118.700 0.036 0.000 2.137 601 N HA -0.225 4.403 4.740 -0.186 0.000 0.190 601 N C 1.134 176.669 175.510 0.042 0.000 1.017 601 N CA 1.439 54.514 53.050 0.042 0.000 0.859 601 N CB 0.124 38.630 38.487 0.030 0.000 1.002 601 N HN 0.371 nan 8.380 nan 0.000 0.428 602 S N -0.537 115.186 115.700 0.039 0.000 2.605 602 S HA 0.207 4.565 4.470 -0.186 0.000 0.217 602 S C 1.019 175.647 174.600 0.047 0.000 0.958 602 S CA -0.529 57.693 58.200 0.036 0.000 0.919 602 S CB 0.384 63.605 63.200 0.035 0.000 0.780 602 S HN 0.120 nan 8.310 nan 0.000 0.507 603 R N 0.231 120.776 120.500 0.075 0.000 2.702 603 R HA 0.371 4.599 4.340 -0.186 0.000 0.166 603 R C 0.632 176.985 176.300 0.090 0.000 1.402 603 R CA -0.563 55.612 56.100 0.125 0.000 1.077 603 R CB -1.126 29.299 30.300 0.209 0.000 1.947 603 R HN 0.302 nan 8.270 nan 0.000 0.494 604 Y N 1.936 122.329 120.300 0.155 0.000 2.639 604 Y HA -0.056 4.381 4.550 -0.188 0.000 0.297 604 Y C 0.640 176.597 175.900 0.094 0.000 1.151 604 Y CA 0.779 58.962 58.100 0.139 0.000 1.335 604 Y CB -0.725 37.870 38.460 0.223 0.000 0.994 604 Y HN 0.517 nan 8.280 nan 0.000 0.548 605 N N 1.375 120.185 118.700 0.183 0.000 2.777 605 N HA -0.231 4.397 4.740 -0.186 0.000 0.290 605 N C 0.554 176.143 175.510 0.131 0.000 1.040 605 N CA 0.384 53.512 53.050 0.130 0.000 0.819 605 N CB -0.786 37.749 38.487 0.081 0.000 0.952 605 N HN 0.648 nan 8.380 nan 0.000 0.584 606 I N -1.341 119.319 120.570 0.150 0.000 3.956 606 I HA 0.076 4.134 4.170 -0.186 0.000 0.333 606 I C 1.625 177.836 176.117 0.158 0.000 1.302 606 I CA -0.507 60.868 61.300 0.126 0.000 1.122 606 I CB 0.033 38.075 38.000 0.069 0.000 1.013 606 I HN 0.242 nan 8.210 nan 0.000 0.405 607 L N 1.252 122.586 121.223 0.185 0.000 1.990 607 L HA -0.216 4.012 4.340 -0.186 0.000 0.213 607 L C 2.686 179.764 176.870 0.346 0.000 1.072 607 L CA 1.990 56.982 54.840 0.254 0.000 0.755 607 L CB -0.548 41.634 42.059 0.205 0.000 0.889 607 L HN 0.373 nan 8.230 nan 0.000 0.432 608 E N -0.195 120.189 120.200 0.307 0.000 2.070 608 E HA -0.284 3.954 4.350 -0.186 0.000 0.197 608 E C 2.032 178.684 176.600 0.086 0.000 1.004 608 E CA 1.879 58.404 56.400 0.209 0.000 0.805 608 E CB -0.057 29.718 29.700 0.126 0.000 0.744 608 E HN 0.554 nan 8.360 nan 0.000 0.451 609 E N 0.023 120.275 120.200 0.087 0.000 2.038 609 E HA -0.196 4.043 4.350 -0.186 0.000 0.195 609 E C 2.195 178.834 176.600 0.065 0.000 1.000 609 E CA 1.602 58.028 56.400 0.044 0.000 0.803 609 E CB -0.110 29.621 29.700 0.052 0.000 0.750 609 E HN 0.107 nan 8.360 nan 0.000 0.448 610 V N 1.442 121.461 119.914 0.175 0.000 2.594 610 V HA -0.265 3.743 4.120 -0.186 0.000 0.253 610 V C 2.267 178.497 176.094 0.227 0.000 1.069 610 V CA 1.614 64.100 62.300 0.309 0.000 1.082 610 V CB -0.892 31.194 31.823 0.438 0.000 0.680 610 V HN 0.323 nan 8.190 nan 0.000 0.469 611 A N 0.404 123.334 122.820 0.183 0.000 1.845 611 A HA -0.239 3.969 4.320 -0.186 0.000 0.215 611 A C 2.310 179.837 177.584 -0.095 0.000 1.195 611 A CA 2.070 54.168 52.037 0.102 0.000 0.616 611 A CB -0.513 18.474 19.000 -0.021 0.000 0.832 611 A HN 0.510 nan 8.150 nan 0.000 0.443 612 K N -0.211 120.091 120.400 -0.163 0.000 2.059 612 K HA -0.189 4.019 4.320 -0.186 0.000 0.212 612 K C 1.952 178.363 176.600 -0.314 0.000 1.050 612 K CA 1.664 57.816 56.287 -0.225 0.000 0.927 612 K CB -0.178 32.208 32.500 -0.191 0.000 0.714 612 K HN 0.243 nan 8.250 nan 0.000 0.447 613 K N 0.357 120.502 120.400 -0.424 0.000 2.209 613 K HA -0.077 4.131 4.320 -0.186 0.000 0.204 613 K C 1.850 177.912 176.600 -0.896 0.000 1.048 613 K CA 1.283 57.022 56.287 -0.913 0.000 0.940 613 K CB -0.078 31.445 32.500 -1.629 0.000 0.729 613 K HN 0.333 nan 8.250 nan 0.000 0.451 614 M N 0.031 119.384 119.600 -0.413 0.000 2.509 614 M HA -0.022 4.347 4.480 -0.186 0.000 0.250 614 M C -0.392 175.787 176.300 -0.202 0.000 1.132 614 M CA 0.113 55.274 55.300 -0.232 0.000 1.080 614 M CB -0.173 32.469 32.600 0.070 0.000 1.408 614 M HN 0.005 nan 8.290 nan 0.000 0.484 615 D N 2.006 122.271 120.400 -0.225 0.000 2.828 615 D HA -0.149 4.380 4.640 -0.186 0.000 0.241 615 D C -1.326 174.905 176.300 -0.116 0.000 1.142 615 D CA 0.471 54.362 54.000 -0.181 0.000 0.755 615 D CB -0.816 39.877 40.800 -0.179 0.000 1.014 615 D HN 0.279 nan 8.370 nan 0.000 0.420 616 L N 0.801 121.957 121.223 -0.111 0.000 2.331 616 L HA 0.433 4.661 4.340 -0.186 0.000 0.275 616 L C 0.615 177.399 176.870 -0.143 0.000 1.022 616 L CA -1.182 53.625 54.840 -0.054 0.000 0.812 616 L CB 1.378 43.475 42.059 0.063 0.000 1.257 616 L HN 0.055 nan 8.230 nan 0.000 0.435 617 D N 2.948 123.301 120.400 -0.078 0.000 2.348 617 D HA 0.096 4.624 4.640 -0.186 0.000 0.259 617 D C 0.322 176.505 176.300 -0.195 0.000 1.296 617 D CA 0.319 54.254 54.000 -0.107 0.000 0.931 617 D CB 0.730 41.516 40.800 -0.024 0.000 1.067 617 D HN 0.381 nan 8.370 nan 0.000 0.503 618 M N 2.986 122.316 119.600 -0.450 0.000 2.493 618 M HA 0.185 4.553 4.480 -0.186 0.000 0.244 618 M C 1.672 177.808 176.300 -0.273 0.000 1.182 618 M CA -0.230 54.557 55.300 -0.855 0.000 0.981 618 M CB 0.460 32.275 32.600 -1.308 0.000 1.551 618 M HN 0.201 nan 8.290 nan 0.000 0.476 619 R N 1.728 122.159 120.500 -0.114 0.000 2.073 619 R HA -0.024 4.204 4.340 -0.186 0.000 0.229 619 R C 0.169 176.505 176.300 0.058 0.000 1.120 619 R CA 1.005 57.088 56.100 -0.028 0.000 0.967 619 R CB -0.004 30.281 30.300 -0.025 0.000 0.862 619 R HN 0.381 nan 8.270 nan 0.000 0.436 620 K N -0.425 120.043 120.400 0.114 0.000 2.318 620 K HA 0.248 4.457 4.320 -0.186 0.000 0.249 620 K C 0.542 177.288 176.600 0.242 0.000 0.942 620 K CA -0.415 55.959 56.287 0.146 0.000 0.808 620 K CB 1.768 34.324 32.500 0.093 0.000 1.189 620 K HN -0.156 nan 8.250 nan 0.000 0.428 621 T N -2.330 112.331 114.554 0.178 0.000 2.915 621 T HA -0.165 4.073 4.350 -0.186 0.000 0.269 621 T C 1.604 176.339 174.700 0.059 0.000 1.071 621 T CA 1.432 63.601 62.100 0.115 0.000 1.132 621 T CB -0.517 68.376 68.868 0.041 0.000 0.878 621 T HN 0.588 nan 8.240 nan 0.000 0.479 622 S N 2.055 117.798 115.700 0.072 0.000 2.555 622 S HA -0.039 4.319 4.470 -0.186 0.000 0.230 622 S C 2.111 176.752 174.600 0.068 0.000 0.978 622 S CA 0.681 58.910 58.200 0.050 0.000 0.934 622 S CB -0.722 62.504 63.200 0.043 0.000 0.766 622 S HN 0.784 nan 8.310 nan 0.000 0.533 623 S N 1.810 117.585 115.700 0.125 0.000 2.522 623 S HA 0.193 4.551 4.470 -0.186 0.000 0.227 623 S C 1.005 175.679 174.600 0.124 0.000 0.986 623 S CA 0.207 58.492 58.200 0.141 0.000 0.929 623 S CB -0.911 62.415 63.200 0.209 0.000 0.769 623 S HN 0.558 nan 8.310 nan 0.000 0.529 624 L N 0.488 121.746 121.223 0.059 0.000 4.040 624 L HA -0.189 4.039 4.340 -0.186 0.000 0.410 624 L C 1.737 178.601 176.870 -0.011 0.000 1.187 624 L CA 0.808 55.627 54.840 -0.034 0.000 0.956 624 L CB -2.651 39.404 42.059 -0.005 0.000 2.022 624 L HN 0.750 nan 8.230 nan 0.000 0.897 625 W N 0.465 121.783 121.300 0.030 0.000 2.335 625 W HA -0.217 4.331 4.660 -0.187 0.000 0.311 625 W C 1.784 178.333 176.519 0.050 0.000 1.213 625 W CA 1.541 58.910 57.345 0.039 0.000 1.274 625 W CB -0.845 28.633 29.460 0.030 0.000 1.148 625 W HN 0.229 nan 8.180 nan 0.000 0.498 626 K N 0.966 120.818 120.400 -0.913 0.000 2.074 626 K HA -0.207 4.002 4.320 -0.186 0.000 0.209 626 K C 1.538 177.984 176.600 -0.258 0.000 1.048 626 K CA 2.559 58.365 56.287 -0.802 0.000 0.926 626 K CB -0.375 31.504 32.500 -1.035 0.000 0.713 626 K HN 0.084 nan 8.250 nan 0.000 0.444 627 D N 0.254 120.531 120.400 -0.205 0.000 2.117 627 D HA -0.140 4.388 4.640 -0.186 0.000 0.198 627 D C 1.959 178.261 176.300 0.003 0.000 0.982 627 D CA 1.038 54.986 54.000 -0.086 0.000 0.828 627 D CB 0.028 40.783 40.800 -0.074 0.000 0.967 627 D HN 0.221 nan 8.370 nan 0.000 0.464 628 Q N 0.169 120.003 119.800 0.057 0.000 2.046 628 Q HA -0.070 4.158 4.340 -0.186 0.000 0.200 628 Q C 2.310 178.406 176.000 0.160 0.000 0.975 628 Q CA 1.239 57.113 55.803 0.118 0.000 0.836 628 Q CB -0.169 28.665 28.738 0.160 0.000 0.896 628 Q HN 0.284 nan 8.270 nan 0.000 0.428 629 A N 1.135 124.079 122.820 0.207 0.000 1.865 629 A HA -0.226 3.982 4.320 -0.186 0.000 0.217 629 A C 2.081 179.777 177.584 0.187 0.000 1.191 629 A CA 1.421 53.614 52.037 0.260 0.000 0.623 629 A CB -0.908 18.287 19.000 0.326 0.000 0.826 629 A HN 0.354 nan 8.150 nan 0.000 0.444 630 L N 0.024 121.311 121.223 0.107 0.000 2.010 630 L HA -0.215 4.013 4.340 -0.186 0.000 0.219 630 L C 2.474 179.381 176.870 0.062 0.000 1.077 630 L CA 2.375 57.254 54.840 0.064 0.000 0.773 630 L CB -0.688 41.367 42.059 -0.007 0.000 0.892 630 L HN 0.195 nan 8.230 nan 0.000 0.436 631 V N -0.184 119.763 119.914 0.055 0.000 2.287 631 V HA -0.298 3.710 4.120 -0.186 0.000 0.248 631 V C 2.656 178.779 176.094 0.047 0.000 1.053 631 V CA 2.018 64.346 62.300 0.047 0.000 1.027 631 V CB -0.736 31.118 31.823 0.051 0.000 0.646 631 V HN 0.501 nan 8.190 nan 0.000 0.447 632 E N 0.030 120.280 120.200 0.083 0.000 2.038 632 E HA -0.186 4.053 4.350 -0.186 0.000 0.195 632 E C 2.149 178.762 176.600 0.021 0.000 1.000 632 E CA 1.484 57.933 56.400 0.081 0.000 0.803 632 E CB -0.479 29.272 29.700 0.085 0.000 0.750 632 E HN 0.580 nan 8.360 nan 0.000 0.448 633 I N 1.635 122.287 120.570 0.137 0.000 2.315 633 I HA -0.271 3.787 4.170 -0.186 0.000 0.251 633 I C 1.895 178.096 176.117 0.139 0.000 1.125 633 I CA 0.991 62.434 61.300 0.238 0.000 1.392 633 I CB -0.349 37.846 38.000 0.325 0.000 1.065 633 I HN 0.090 nan 8.210 nan 0.000 0.424 634 N N 0.419 119.146 118.700 0.045 0.000 2.405 634 N HA 0.092 4.720 4.740 -0.186 0.000 0.175 634 N C 1.926 177.407 175.510 -0.049 0.000 1.051 634 N CA 0.687 53.730 53.050 -0.011 0.000 0.899 634 N CB 0.470 38.942 38.487 -0.023 0.000 1.000 634 N HN 0.358 nan 8.380 nan 0.000 0.451 635 I N 1.210 121.715 120.570 -0.108 0.000 2.353 635 I HA -0.152 3.906 4.170 -0.186 0.000 0.248 635 I C 2.339 178.291 176.117 -0.275 0.000 1.119 635 I CA 0.468 61.649 61.300 -0.199 0.000 1.417 635 I CB -0.025 37.788 38.000 -0.313 0.000 1.078 635 I HN 0.025 nan 8.210 nan 0.000 0.421 636 A N 0.236 122.832 122.820 -0.372 0.000 1.898 636 A HA -0.135 4.073 4.320 -0.186 0.000 0.216 636 A C 2.377 179.991 177.584 0.050 0.000 1.181 636 A CA 1.476 53.333 52.037 -0.300 0.000 0.620 636 A CB -0.855 17.851 19.000 -0.491 0.000 0.819 636 A HN 0.213 nan 8.150 nan 0.000 0.442 637 V N 0.288 120.243 119.914 0.069 0.000 2.220 637 V HA -0.290 3.718 4.120 -0.186 0.000 0.246 637 V C 2.583 178.711 176.094 0.056 0.000 1.049 637 V CA 2.140 64.490 62.300 0.083 0.000 1.003 637 V CB -0.901 30.865 31.823 -0.095 0.000 0.634 637 V HN 0.587 nan 8.190 nan 0.000 0.444 638 L N -1.313 119.894 121.223 -0.026 0.000 2.081 638 L HA -0.259 3.969 4.340 -0.186 0.000 0.212 638 L C 2.475 179.379 176.870 0.057 0.000 1.080 638 L CA 2.091 56.923 54.840 -0.014 0.000 0.754 638 L CB -0.728 41.320 42.059 -0.019 0.000 0.893 638 L HN 0.451 nan 8.230 nan 0.000 0.433 639 Y N 0.609 120.876 120.300 -0.055 0.000 2.114 639 Y HA -0.269 4.170 4.550 -0.186 0.000 0.284 639 Y C 2.826 178.733 175.900 0.010 0.000 1.143 639 Y CA 1.772 59.832 58.100 -0.067 0.000 1.135 639 Y CB -0.349 37.998 38.460 -0.189 0.000 0.980 639 Y HN 0.062 nan 8.280 nan 0.000 0.499 640 S N 0.407 116.088 115.700 -0.031 0.000 2.353 640 S HA -0.213 4.145 4.470 -0.186 0.000 0.222 640 S C 1.828 176.390 174.600 -0.064 0.000 1.035 640 S CA 1.693 59.858 58.200 -0.059 0.000 1.025 640 S CB -0.941 62.346 63.200 0.145 0.000 0.902 640 S HN 0.435 nan 8.310 nan 0.000 0.440 641 F N 1.929 121.816 119.950 -0.105 0.000 2.065 641 F HA -0.196 4.219 4.527 -0.187 0.000 0.298 641 F C 2.740 178.471 175.800 -0.115 0.000 1.112 641 F CA 1.479 59.435 58.000 -0.074 0.000 1.212 641 F CB -0.858 38.123 39.000 -0.031 0.000 0.975 641 F HN 0.232 nan 8.300 nan 0.000 0.476 642 Q N -0.556 119.269 119.800 0.041 0.000 2.061 642 Q HA -0.190 4.038 4.340 -0.186 0.000 0.204 642 Q C 2.402 178.316 176.000 -0.144 0.000 0.984 642 Q CA 2.039 57.807 55.803 -0.058 0.000 0.846 642 Q CB -0.477 28.212 28.738 -0.082 0.000 0.902 642 Q HN 0.270 nan 8.270 nan 0.000 0.421 643 S N 1.085 116.617 115.700 -0.280 0.000 2.374 643 S HA -0.156 4.202 4.470 -0.186 0.000 0.227 643 S C 1.010 175.503 174.600 -0.177 0.000 1.037 643 S CA 1.516 59.540 58.200 -0.293 0.000 1.024 643 S CB -0.218 62.694 63.200 -0.480 0.000 0.861 643 S HN 0.347 nan 8.310 nan 0.000 0.456 644 D N 0.138 120.437 120.400 -0.168 0.000 2.328 644 D HA 0.185 4.713 4.640 -0.186 0.000 0.226 644 D C 0.479 176.711 176.300 -0.113 0.000 1.066 644 D CA 0.165 54.081 54.000 -0.140 0.000 0.861 644 D CB -0.040 40.654 40.800 -0.178 0.000 0.912 644 D HN 0.108 nan 8.370 nan 0.000 0.521 645 K N -0.809 119.534 120.400 -0.095 0.000 3.088 645 K HA -0.144 4.064 4.320 -0.186 0.000 0.273 645 K C -0.816 175.753 176.600 -0.053 0.000 1.111 645 K CA 0.223 56.469 56.287 -0.069 0.000 0.803 645 K CB -1.511 30.950 32.500 -0.065 0.000 1.226 645 K HN 0.037 nan 8.250 nan 0.000 0.485 646 V N 1.553 121.441 119.914 -0.043 0.000 2.432 646 V HA 0.160 4.168 4.120 -0.186 0.000 0.275 646 V C 0.888 177.065 176.094 0.139 0.000 1.043 646 V CA -0.523 61.784 62.300 0.011 0.000 0.925 646 V CB 1.499 33.252 31.823 -0.117 0.000 0.985 646 V HN 0.249 nan 8.190 nan 0.000 0.466 647 T N 6.557 121.150 114.554 0.064 0.000 2.933 647 T HA 0.340 4.578 4.350 -0.186 0.000 0.306 647 T C -0.197 174.568 174.700 0.109 0.000 1.045 647 T CA 0.828 62.901 62.100 -0.046 0.000 1.143 647 T CB 0.088 68.774 68.868 -0.303 0.000 1.003 647 T HN 0.625 nan 8.240 nan 0.000 0.540 648 I N 2.223 122.789 120.570 -0.007 0.000 2.771 648 I HA 0.478 4.536 4.170 -0.186 0.000 0.291 648 I C -1.479 174.654 176.117 0.027 0.000 1.527 648 I CA -0.836 60.502 61.300 0.064 0.000 1.024 648 I CB 1.586 39.559 38.000 -0.045 0.000 1.388 648 I HN 0.466 nan 8.210 nan 0.000 0.447 649 V N 6.828 126.821 119.914 0.132 0.000 2.628 649 V HA 0.515 4.524 4.120 -0.186 0.000 0.306 649 V C -0.808 175.326 176.094 0.067 0.000 1.045 649 V CA -0.334 62.034 62.300 0.113 0.000 0.905 649 V CB 1.989 33.955 31.823 0.238 0.000 0.997 649 V HN 0.796 nan 8.190 nan 0.000 0.436 650 D N 5.186 125.602 120.400 0.028 0.000 2.312 650 D HA 0.107 4.635 4.640 -0.186 0.000 0.248 650 D C 0.997 177.271 176.300 -0.042 0.000 1.086 650 D CA -0.215 53.781 54.000 -0.007 0.000 0.948 650 D CB 0.825 41.596 40.800 -0.049 0.000 1.162 650 D HN 0.826 nan 8.370 nan 0.000 0.446 651 H N 0.560 119.565 119.070 -0.108 0.000 2.489 651 H HA -0.164 4.281 4.556 -0.187 0.000 0.295 651 H C 1.035 176.260 175.328 -0.171 0.000 1.082 651 H CA 1.167 57.115 56.048 -0.167 0.000 1.295 651 H CB -0.507 29.098 29.762 -0.261 0.000 1.380 651 H HN 0.519 nan 8.280 nan 0.000 0.548 652 H N 0.653 119.473 119.070 -0.416 0.000 2.333 652 H HA -0.063 4.381 4.556 -0.186 0.000 0.302 652 H C 2.512 177.804 175.328 -0.060 0.000 1.075 652 H CA 1.414 57.338 56.048 -0.208 0.000 1.348 652 H CB -0.166 29.447 29.762 -0.249 0.000 1.393 652 H HN 0.411 nan 8.280 nan 0.000 0.509 653 S N 0.597 116.333 115.700 0.061 0.000 2.368 653 S HA -0.126 4.233 4.470 -0.186 0.000 0.225 653 S C 2.416 177.076 174.600 0.099 0.000 1.030 653 S CA 1.161 59.405 58.200 0.073 0.000 0.999 653 S CB -0.283 62.951 63.200 0.056 0.000 0.844 653 S HN 0.457 nan 8.310 nan 0.000 0.459 654 A N 1.079 123.956 122.820 0.095 0.000 1.858 654 A HA -0.100 4.108 4.320 -0.186 0.000 0.216 654 A C 2.532 180.204 177.584 0.147 0.000 1.190 654 A CA 2.585 54.699 52.037 0.129 0.000 0.617 654 A CB -1.804 17.261 19.000 0.108 0.000 0.827 654 A HN 0.796 nan 8.150 nan 0.000 0.443 655 T N -2.045 112.579 114.554 0.117 0.000 2.821 655 T HA -0.154 4.084 4.350 -0.186 0.000 0.267 655 T C 1.744 176.570 174.700 0.210 0.000 1.046 655 T CA 1.491 63.682 62.100 0.153 0.000 1.139 655 T CB -0.357 68.570 68.868 0.098 0.000 0.871 655 T HN 0.619 nan 8.240 nan 0.000 0.454 656 E N 1.022 121.320 120.200 0.163 0.000 2.077 656 E HA -0.131 4.107 4.350 -0.186 0.000 0.193 656 E C 2.317 179.008 176.600 0.152 0.000 0.989 656 E CA 1.197 57.685 56.400 0.147 0.000 0.800 656 E CB -0.217 29.550 29.700 0.112 0.000 0.746 656 E HN 0.528 nan 8.360 nan 0.000 0.452 657 S N 0.109 115.906 115.700 0.162 0.000 2.382 657 S HA -0.134 4.224 4.470 -0.186 0.000 0.228 657 S C 1.450 176.167 174.600 0.196 0.000 1.027 657 S CA 0.955 59.249 58.200 0.157 0.000 0.991 657 S CB -0.378 62.916 63.200 0.157 0.000 0.823 657 S HN 0.378 nan 8.310 nan 0.000 0.469 658 F N 2.065 122.081 119.950 0.110 0.000 2.234 658 F HA -0.054 4.361 4.527 -0.186 0.000 0.299 658 F C 1.775 177.672 175.800 0.161 0.000 1.087 658 F CA 0.842 58.928 58.000 0.144 0.000 1.340 658 F CB -0.156 38.907 39.000 0.106 0.000 1.031 658 F HN 0.106 nan 8.300 nan 0.000 0.500 659 I N 0.638 121.299 120.570 0.152 0.000 2.179 659 I HA -0.290 3.768 4.170 -0.186 0.000 0.242 659 I C 2.448 178.550 176.117 -0.025 0.000 1.088 659 I CA 1.450 62.786 61.300 0.060 0.000 1.357 659 I CB -1.313 36.761 38.000 0.125 0.000 1.051 659 I HN 0.174 nan 8.210 nan 0.000 0.409 660 K N -0.035 120.380 120.400 0.024 0.000 2.103 660 K HA -0.281 3.928 4.320 -0.186 0.000 0.207 660 K C 2.313 178.906 176.600 -0.013 0.000 1.048 660 K CA 1.740 58.037 56.287 0.016 0.000 0.930 660 K CB -0.214 32.315 32.500 0.048 0.000 0.716 660 K HN 0.307 nan 8.250 nan 0.000 0.444 661 H N 0.301 119.289 119.070 -0.136 0.000 2.353 661 H HA -0.056 4.389 4.556 -0.186 0.000 0.300 661 H C 2.060 177.247 175.328 -0.235 0.000 1.090 661 H CA 2.148 58.090 56.048 -0.178 0.000 1.327 661 H CB -0.076 29.553 29.762 -0.222 0.000 1.383 661 H HN 0.127 nan 8.280 nan 0.000 0.508 662 M N 0.164 119.477 119.600 -0.478 0.000 2.080 662 M HA -0.191 4.177 4.480 -0.186 0.000 0.260 662 M C 2.020 178.279 176.300 -0.069 0.000 1.068 662 M CA 2.195 57.283 55.300 -0.353 0.000 1.109 662 M CB -0.053 32.392 32.600 -0.258 0.000 1.342 662 M HN 0.477 nan 8.290 nan 0.000 0.405 663 E N -0.189 119.971 120.200 -0.067 0.000 2.118 663 E HA -0.201 4.037 4.350 -0.186 0.000 0.195 663 E C 1.628 178.221 176.600 -0.011 0.000 0.992 663 E CA 1.126 57.521 56.400 -0.008 0.000 0.804 663 E CB -0.340 29.344 29.700 -0.026 0.000 0.741 663 E HN 0.578 nan 8.360 nan 0.000 0.458 664 N N 0.915 119.568 118.700 -0.077 0.000 2.188 664 N HA -0.127 4.501 4.740 -0.186 0.000 0.184 664 N C 1.663 177.107 175.510 -0.109 0.000 1.018 664 N CA 0.838 53.848 53.050 -0.068 0.000 0.858 664 N CB -0.071 38.388 38.487 -0.047 0.000 0.989 664 N HN 0.187 nan 8.380 nan 0.000 0.426 665 E N 0.169 120.225 120.200 -0.239 0.000 2.150 665 E HA -0.106 4.132 4.350 -0.186 0.000 0.193 665 E C 1.741 178.199 176.600 -0.236 0.000 0.985 665 E CA 0.637 56.859 56.400 -0.297 0.000 0.814 665 E CB -0.307 29.091 29.700 -0.503 0.000 0.752 665 E HN 0.482 nan 8.360 nan 0.000 0.466 666 Y N 1.472 121.683 120.300 -0.148 0.000 2.200 666 Y HA -0.139 4.299 4.550 -0.186 0.000 0.290 666 Y C 2.576 178.435 175.900 -0.069 0.000 1.137 666 Y CA 1.793 59.840 58.100 -0.089 0.000 1.163 666 Y CB -0.046 38.372 38.460 -0.069 0.000 0.988 666 Y HN 0.065 nan 8.280 nan 0.000 0.518 667 R N -1.710 118.834 120.500 0.073 0.000 2.236 667 R HA 0.023 4.252 4.340 -0.186 0.000 0.208 667 R C 1.120 177.418 176.300 -0.004 0.000 1.036 667 R CA 1.435 57.555 56.100 0.033 0.000 1.001 667 R CB -0.867 29.450 30.300 0.028 0.000 0.896 667 R HN 0.253 nan 8.270 nan 0.000 0.464 668 C N -0.140 119.143 119.300 -0.029 0.000 3.183 668 C HA 0.420 4.768 4.460 -0.186 0.000 0.285 668 C C 1.529 176.488 174.990 -0.052 0.000 1.313 668 C CA -0.510 58.491 59.018 -0.028 0.000 1.711 668 C CB -0.406 27.328 27.740 -0.009 0.000 2.135 668 C HN 0.592 nan 8.230 nan 0.000 0.651 669 R N -0.333 120.110 120.500 -0.096 0.000 2.495 669 R HA 0.214 4.442 4.340 -0.186 0.000 0.299 669 R C 1.187 177.390 176.300 -0.163 0.000 0.902 669 R CA 0.938 56.964 56.100 -0.123 0.000 1.103 669 R CB 0.288 30.493 30.300 -0.158 0.000 1.750 669 R HN 0.304 nan 8.270 nan 0.000 0.480 670 G N 0.341 109.038 108.800 -0.172 0.000 2.147 670 G HA2 -0.140 3.708 3.960 -0.186 0.000 0.244 670 G HA3 -0.140 3.708 3.960 -0.186 0.000 0.244 670 G C 0.165 174.849 174.900 -0.360 0.000 1.005 670 G CA 0.317 45.302 45.100 -0.191 0.000 0.713 670 G HN 0.877 nan 8.290 nan 0.000 0.515 671 G N -2.523 105.886 108.800 -0.651 0.000 2.336 671 G HA2 0.527 4.375 3.960 -0.186 0.000 0.300 671 G HA3 0.527 4.375 3.960 -0.186 0.000 0.300 671 G C -0.818 173.648 174.900 -0.722 0.000 1.375 671 G CA 0.363 44.847 45.100 -1.027 0.000 0.885 671 G HN 1.895 nan 8.290 nan 0.000 0.599 672 C N 2.369 121.354 119.300 -0.525 0.000 2.982 672 C HA 0.649 4.997 4.460 -0.186 0.000 0.372 672 C C -2.473 172.409 174.990 -0.180 0.000 1.061 672 C CA -1.084 57.773 59.018 -0.269 0.000 1.309 672 C CB 0.806 28.407 27.740 -0.232 0.000 1.766 672 C HN 0.736 nan 8.230 nan 0.000 0.504 673 P HA 0.383 nan 4.420 nan 0.000 0.265 673 P C -0.640 176.547 177.300 -0.188 0.000 1.193 673 P CA 0.622 63.318 63.100 -0.673 0.000 0.765 673 P CB 1.069 32.217 31.700 -0.919 0.000 0.823 674 A N 2.266 125.038 122.820 -0.080 0.000 2.488 674 A HA 0.378 4.586 4.320 -0.186 0.000 0.295 674 A C -1.113 176.520 177.584 0.082 0.000 1.045 674 A CA -0.559 51.535 52.037 0.095 0.000 0.703 674 A CB 1.171 20.362 19.000 0.318 0.000 1.271 674 A HN 0.454 nan 8.150 nan 0.000 0.400 675 D N 2.161 122.595 120.400 0.057 0.000 2.428 675 D HA 0.163 4.691 4.640 -0.186 0.000 0.221 675 D C 0.836 177.257 176.300 0.203 0.000 1.123 675 D CA -0.467 53.599 54.000 0.110 0.000 0.869 675 D CB 0.289 41.107 40.800 0.030 0.000 1.032 675 D HN 0.584 nan 8.370 nan 0.000 0.506 676 W N 3.805 125.134 121.300 0.049 0.000 2.318 676 W HA -0.282 4.267 4.660 -0.186 0.000 0.313 676 W C 1.830 178.382 176.519 0.055 0.000 1.221 676 W CA 1.302 58.666 57.345 0.032 0.000 1.266 676 W CB -0.082 29.376 29.460 -0.004 0.000 1.150 676 W HN 0.306 nan 8.180 nan 0.000 0.496 677 V N -0.470 119.765 119.914 0.534 0.000 2.380 677 V HA -0.330 3.678 4.120 -0.186 0.000 0.251 677 V C 1.546 177.770 176.094 0.218 0.000 1.063 677 V CA 2.183 64.733 62.300 0.417 0.000 1.055 677 V CB -0.879 31.179 31.823 0.392 0.000 0.657 677 V HN 0.340 nan 8.190 nan 0.000 0.455 678 W N -1.587 119.710 121.300 -0.005 0.000 2.704 678 W HA 0.234 4.781 4.660 -0.188 0.000 0.266 678 W C 2.148 178.567 176.519 -0.167 0.000 1.266 678 W CA -0.092 57.214 57.345 -0.065 0.000 1.377 678 W CB -0.091 29.351 29.460 -0.031 0.000 1.082 678 W HN 0.085 nan 8.180 nan 0.000 0.608 679 I N -0.105 120.445 120.570 -0.033 0.000 2.353 679 I HA -0.092 3.966 4.170 -0.186 0.000 0.248 679 I C 0.660 176.582 176.117 -0.325 0.000 1.119 679 I CA 0.849 61.999 61.300 -0.251 0.000 1.417 679 I CB -1.526 36.249 38.000 -0.376 0.000 1.078 679 I HN -0.415 nan 8.210 nan 0.000 0.421 680 V N 4.152 123.786 119.914 -0.466 0.000 2.479 680 V HA 0.068 4.076 4.120 -0.186 0.000 0.281 680 V C -1.889 174.024 176.094 -0.301 0.000 1.031 680 V CA -1.053 60.952 62.300 -0.491 0.000 1.038 680 V CB 0.069 31.365 31.823 -0.879 0.000 0.981 680 V HN 0.138 nan 8.190 nan 0.000 0.478 681 P HA 0.108 nan 4.420 nan 0.000 0.267 681 P C -1.946 175.213 177.300 -0.236 0.000 1.200 681 P CA -1.143 61.823 63.100 -0.224 0.000 0.772 681 P CB 0.002 31.569 31.700 -0.223 0.000 0.855 682 P HA 0.010 nan 4.420 nan 0.000 0.258 682 P C -0.167 177.010 177.300 -0.206 0.000 1.319 682 P CA 0.938 63.912 63.100 -0.209 0.000 0.785 682 P CB -0.167 31.407 31.700 -0.211 0.000 1.252 683 M N -4.660 114.784 119.600 -0.259 0.000 2.520 683 M HA 0.443 4.812 4.480 -0.186 0.000 0.280 683 M C -0.412 175.741 176.300 -0.245 0.000 1.232 683 M CA -0.518 54.634 55.300 -0.247 0.000 0.892 683 M CB 1.708 34.133 32.600 -0.292 0.000 1.728 683 M HN -0.333 nan 8.290 nan 0.000 0.475 684 S N 0.605 116.219 115.700 -0.143 0.000 3.473 684 S HA -0.204 4.154 4.470 -0.186 0.000 0.339 684 S C 1.159 175.708 174.600 -0.085 0.000 1.148 684 S CA 1.140 59.300 58.200 -0.066 0.000 0.969 684 S CB -2.076 61.159 63.200 0.059 0.000 0.936 684 S HN 1.275 nan 8.310 nan 0.000 0.530 685 G N 2.346 111.064 108.800 -0.136 0.000 2.732 685 G HA2 -0.398 3.450 3.960 -0.186 0.000 0.222 685 G HA3 -0.398 3.450 3.960 -0.186 0.000 0.222 685 G C 1.485 176.238 174.900 -0.246 0.000 1.203 685 G CA 1.930 46.952 45.100 -0.130 0.000 0.780 685 G HN 1.371 nan 8.290 nan 0.000 0.621 686 S N 0.809 116.089 115.700 -0.699 0.000 2.507 686 S HA 0.018 4.377 4.470 -0.186 0.000 0.235 686 S C 2.211 176.778 174.600 -0.055 0.000 0.988 686 S CA 1.165 58.844 58.200 -0.868 0.000 0.944 686 S CB -0.461 62.047 63.200 -1.154 0.000 0.762 686 S HN 0.766 nan 8.310 nan 0.000 0.526 687 I N 0.576 121.154 120.570 0.014 0.000 3.728 687 I HA 0.182 4.240 4.170 -0.186 0.000 0.307 687 I C 0.620 176.875 176.117 0.229 0.000 1.276 687 I CA -0.130 61.257 61.300 0.145 0.000 1.285 687 I CB -0.874 37.209 38.000 0.139 0.000 1.038 687 I HN 0.194 nan 8.210 nan 0.000 0.445 688 T N -0.756 113.922 114.554 0.208 0.000 2.909 688 T HA 0.358 4.596 4.350 -0.186 0.000 0.286 688 T C -1.389 173.479 174.700 0.280 0.000 1.002 688 T CA -1.777 60.456 62.100 0.222 0.000 1.074 688 T CB 1.350 70.293 68.868 0.125 0.000 0.984 688 T HN -0.048 nan 8.240 nan 0.000 0.495 689 P HA -0.101 nan 4.420 nan 0.000 0.218 689 P C 1.838 179.338 177.300 0.333 0.000 1.149 689 P CA 1.074 64.366 63.100 0.320 0.000 0.817 689 P CB -0.359 31.475 31.700 0.223 0.000 0.785 690 V N -3.663 116.384 119.914 0.223 0.000 2.720 690 V HA -0.208 3.800 4.120 -0.186 0.000 0.256 690 V C 2.354 178.501 176.094 0.088 0.000 1.082 690 V CA 1.287 63.678 62.300 0.151 0.000 1.101 690 V CB -2.294 29.544 31.823 0.025 0.000 0.693 690 V HN -0.122 nan 8.190 nan 0.000 0.479 691 F N 1.807 121.712 119.950 -0.074 0.000 2.161 691 F HA -0.160 4.255 4.527 -0.187 0.000 0.300 691 F C 2.434 178.296 175.800 0.104 0.000 1.089 691 F CA 2.219 60.164 58.000 -0.092 0.000 1.282 691 F CB -0.265 38.569 39.000 -0.278 0.000 1.010 691 F HN 0.291 nan 8.300 nan 0.000 0.485 692 H N -1.098 118.251 119.070 0.465 0.000 2.539 692 H HA 0.109 4.553 4.556 -0.186 0.000 0.267 692 H C 0.306 175.850 175.328 0.361 0.000 0.982 692 H CA 0.178 56.461 56.048 0.393 0.000 1.146 692 H CB -0.143 29.849 29.762 0.383 0.000 1.382 692 H HN 0.241 nan 8.280 nan 0.000 0.577 693 Q N 2.008 122.056 119.800 0.413 0.000 2.360 693 Q HA 0.146 4.374 4.340 -0.186 0.000 0.254 693 Q C -0.567 175.654 176.000 0.368 0.000 0.975 693 Q CA -0.305 55.707 55.803 0.348 0.000 0.912 693 Q CB 0.616 29.534 28.738 0.299 0.000 1.212 693 Q HN 0.232 nan 8.270 nan 0.000 0.452 694 E N 3.238 123.605 120.200 0.277 0.000 2.392 694 E HA 0.222 4.460 4.350 -0.186 0.000 0.264 694 E C -0.549 176.181 176.600 0.216 0.000 1.024 694 E CA 0.375 56.897 56.400 0.202 0.000 0.903 694 E CB 0.747 30.549 29.700 0.170 0.000 0.963 694 E HN 0.595 nan 8.360 nan 0.000 0.432 695 M N 2.439 122.172 119.600 0.222 0.000 2.572 695 M HA 0.397 4.766 4.480 -0.186 0.000 0.299 695 M C -1.114 175.299 176.300 0.188 0.000 1.205 695 M CA -0.663 54.785 55.300 0.247 0.000 0.876 695 M CB 1.748 34.542 32.600 0.324 0.000 1.728 695 M HN 0.232 nan 8.290 nan 0.000 0.458 696 L N 1.853 123.203 121.223 0.211 0.000 2.313 696 L HA 0.506 4.734 4.340 -0.186 0.000 0.283 696 L C -0.529 176.428 176.870 0.146 0.000 1.013 696 L CA -0.391 54.577 54.840 0.214 0.000 0.816 696 L CB 1.467 43.713 42.059 0.311 0.000 1.236 696 L HN 0.707 nan 8.230 nan 0.000 0.419 697 N N 3.161 121.942 118.700 0.134 0.000 2.372 697 N HA 0.570 5.198 4.740 -0.186 0.000 0.291 697 N C -1.686 173.899 175.510 0.126 0.000 1.024 697 N CA -0.369 52.688 53.050 0.012 0.000 0.873 697 N CB 1.468 39.980 38.487 0.041 0.000 1.206 697 N HN 0.488 nan 8.380 nan 0.000 0.486 698 Y N -0.145 120.178 120.300 0.038 0.000 2.713 698 Y HA 0.465 4.903 4.550 -0.186 0.000 0.335 698 Y C -1.442 174.467 175.900 0.016 0.000 1.222 698 Y CA -1.343 56.776 58.100 0.032 0.000 1.061 698 Y CB 0.768 39.259 38.460 0.051 0.000 1.314 698 Y HN 0.211 nan 8.280 nan 0.000 0.453 699 R N 2.081 122.705 120.500 0.206 0.000 2.338 699 R HA 0.701 4.929 4.340 -0.186 0.000 0.317 699 R C -1.399 174.975 176.300 0.124 0.000 0.968 699 R CA -0.733 55.426 56.100 0.099 0.000 0.849 699 R CB 1.643 31.978 30.300 0.058 0.000 1.128 699 R HN 0.666 nan 8.270 nan 0.000 0.448 700 L N 1.775 123.039 121.223 0.069 0.000 2.342 700 L HA 0.541 4.769 4.340 -0.186 0.000 0.271 700 L C 0.357 177.233 176.870 0.011 0.000 1.008 700 L CA -0.915 53.961 54.840 0.060 0.000 0.818 700 L CB 2.385 44.481 42.059 0.061 0.000 1.296 700 L HN 0.681 nan 8.230 nan 0.000 0.427 701 T N -0.977 113.588 114.554 0.019 0.000 2.918 701 T HA 0.602 4.841 4.350 -0.186 0.000 0.286 701 T C -2.638 172.080 174.700 0.030 0.000 1.026 701 T CA -2.200 59.896 62.100 -0.007 0.000 1.031 701 T CB 1.702 70.569 68.868 -0.003 0.000 1.046 701 T HN 0.193 nan 8.240 nan 0.000 0.479 702 P HA 0.325 nan 4.420 nan 0.000 0.270 702 P C -0.501 176.693 177.300 -0.177 0.000 1.227 702 P CA -0.180 62.839 63.100 -0.134 0.000 0.788 702 P CB 0.444 32.029 31.700 -0.192 0.000 0.926 703 S N -0.566 114.974 115.700 -0.267 0.000 2.615 703 S HA 0.651 5.009 4.470 -0.186 0.000 0.269 703 S C -1.521 172.833 174.600 -0.410 0.000 1.161 703 S CA -0.831 57.208 58.200 -0.268 0.000 0.817 703 S CB 0.638 63.767 63.200 -0.118 0.000 1.131 703 S HN 0.115 nan 8.310 nan 0.000 0.467 704 F N 1.283 121.163 119.950 -0.116 0.000 2.436 704 F HA 0.639 5.053 4.527 -0.188 0.000 0.340 704 F C 0.773 176.475 175.800 -0.164 0.000 1.113 704 F CA -0.311 57.617 58.000 -0.120 0.000 1.022 704 F CB 1.558 40.465 39.000 -0.155 0.000 1.128 704 F HN 0.508 nan 8.300 nan 0.000 0.466 705 E N 1.969 122.183 120.200 0.024 0.000 2.320 705 E HA 0.313 4.551 4.350 -0.186 0.000 0.264 705 E C -1.273 175.296 176.600 -0.052 0.000 0.923 705 E CA -0.902 55.471 56.400 -0.045 0.000 0.796 705 E CB 2.087 31.794 29.700 0.013 0.000 1.262 705 E HN 0.465 nan 8.360 nan 0.000 0.428 706 Y N 0.768 121.073 120.300 0.009 0.000 2.298 706 Y HA 0.196 4.633 4.550 -0.187 0.000 0.329 706 Y C 0.951 176.834 175.900 -0.028 0.000 1.293 706 Y CA -0.051 58.041 58.100 -0.014 0.000 1.388 706 Y CB 1.031 39.472 38.460 -0.031 0.000 1.309 706 Y HN 0.307 nan 8.280 nan 0.000 0.544 707 Q N 0.410 120.284 119.800 0.124 0.000 2.435 707 Q HA 0.525 4.753 4.340 -0.186 0.000 0.282 707 Q C -3.161 172.794 176.000 -0.075 0.000 1.020 707 Q CA -2.382 53.428 55.803 0.012 0.000 0.820 707 Q CB 1.716 30.449 28.738 -0.007 0.000 1.436 707 Q HN 0.296 nan 8.270 nan 0.000 0.395 708 P HA 0.070 nan 4.420 nan 0.000 0.265 708 P C -0.932 176.146 177.300 -0.370 0.000 1.193 708 P CA 0.108 63.082 63.100 -0.210 0.000 0.765 708 P CB 0.357 31.955 31.700 -0.170 0.000 0.823 709 D N 4.350 124.409 120.400 -0.569 0.000 2.488 709 D HA -0.043 4.486 4.640 -0.186 0.000 0.238 709 D C -0.962 174.712 176.300 -1.042 0.000 1.138 709 D CA -0.943 52.435 54.000 -1.037 0.000 0.873 709 D CB 0.371 40.070 40.800 -1.835 0.000 1.183 709 D HN 0.291 nan 8.370 nan 0.000 0.458 710 P HA -0.151 nan 4.420 nan 0.000 0.218 710 P C 1.392 178.236 177.300 -0.759 0.000 1.148 710 P CA 1.264 63.842 63.100 -0.870 0.000 0.822 710 P CB -0.109 30.927 31.700 -1.106 0.000 0.784 711 W N 0.868 121.677 121.300 -0.818 0.000 2.465 711 W HA 0.080 4.624 4.660 -0.193 0.000 0.268 711 W C 1.095 177.603 176.519 -0.019 0.000 1.242 711 W CA 0.485 57.621 57.345 -0.348 0.000 1.248 711 W CB -2.206 27.142 29.460 -0.187 0.000 1.118 711 W HN -0.177 nan 8.180 nan 0.000 0.587 712 N N 0.390 119.012 118.700 -0.131 0.000 2.362 712 N HA 0.049 4.677 4.740 -0.186 0.000 0.204 712 N C 0.215 175.720 175.510 -0.007 0.000 1.166 712 N CA 1.170 54.238 53.050 0.031 0.000 0.831 712 N CB 0.305 38.745 38.487 -0.077 0.000 1.008 712 N HN 0.275 nan 8.380 nan 0.000 0.472 713 T N -2.286 112.260 114.554 -0.014 0.000 3.259 713 T HA -0.023 4.215 4.350 -0.186 0.000 0.287 713 T C -0.201 174.532 174.700 0.055 0.000 0.874 713 T CA -0.372 61.727 62.100 -0.002 0.000 0.878 713 T CB 0.371 69.196 68.868 -0.071 0.000 1.223 713 T HN 0.188 nan 8.240 nan 0.000 0.630 714 H N 3.575 122.622 119.070 -0.039 0.000 2.878 714 H HA 0.423 4.869 4.556 -0.183 0.000 0.290 714 H C 0.273 175.545 175.328 -0.095 0.000 1.065 714 H CA -0.653 55.322 56.048 -0.120 0.000 1.477 714 H CB 0.501 30.115 29.762 -0.246 0.000 1.484 714 H HN 0.096 nan 8.280 nan 0.000 0.504 715 V N 4.388 124.013 119.914 -0.481 0.000 2.276 715 V HA 0.181 4.190 4.120 -0.186 0.000 0.249 715 V C 0.114 175.859 176.094 -0.581 0.000 1.160 715 V CA -1.100 61.008 62.300 -0.320 0.000 1.042 715 V CB -1.446 30.291 31.823 -0.143 0.000 1.224 715 V HN 0.586 nan 8.190 nan 0.000 0.496 716 W N 0.000 120.993 121.300 -0.511 0.000 2.388 716 W HA 0.000 4.545 4.660 -0.192 0.000 0.303 716 W CA 0.000 57.163 57.345 -0.303 0.000 1.226 716 W CB 0.000 29.430 29.460 -0.050 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535